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Phenoxyacetic acid
- Family: Fungi - Trichocomaceae
- Kingdom: Fungi
-
Class: Glycolic Acid
- Subclass: O-Phenyl Glycolic Acid
| Canonical Smiles | OC(=O)COc1ccccc1 |
|---|---|
| InChI | InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) |
| InChIKey | LCPDWSOZIOUXRV-UHFFFAOYSA-N |
| Formula | C8H8O3 |
| HBA | 2 |
| HBD | 1 |
| MW | 152.15 |
| Rotatable Bonds | 3 |
| TPSA | 46.53 |
| LogP | 1.15 |
| Number Rings | 1 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.12 |
| Exact Mass | 152.05 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Aspergillus ochraceus | Trichocomaceae | Fungi | 40380 |
Showing of synonyms
Phenoxyacetic acid
122-59-8
2-phenoxyacetic acid
Phenoxyethanoic acid
Acetic acid, phenoxy-
Glycolic acid phenyl ether
Phenoxy acetic acid
O-Phenylglycolic acid
Acetic acid, 2-phenoxy-
Glycol acid phenyl ether
Phenyl ether glycolic acid
Glycollic acid phenyl ether
Acide phenoxyacetique
Glycolic acid, phenyl ether
Phenoxyessigsaeure
Phenylglycolic acid, O-
Phenoxy-Acetic Acid
2-phenoxy-acetic acid
Acide phenoxyacetique [French]
FEMA No. 2872
POA
Phenoxacetic acid
NSC 9810
MFCD00004296
CHEBI:8075
2-phenoxyethanoic acid
DTXSID9025873
YRC253429Q
NSC-9810
NCGC00091151-01
DTXCID405873
CAS-122-59-8
CCRIS 7275
EINECS 204-556-7
BRN 0907949
UNII-YRC253429Q
AI3-06295
Phenxoyacetic acid
Phenoxymethylpenicillin Potassium Imp. B (EP)
Phenoxymethylpenicillin Imp. B (EP)
Phenoxymethylpenicillin Potassium Impurity B
Phenoxymethylpenicillin Impurity B
Phenoxyacetic acid, 98%
Bmse000742
Epitope ID:122699
SCHEMBL8127
4-06-00-00634 (Beilstein Handbook Reference)
MLS002454438
Phenoxyacetic acid (Standard)
CHEMBL173521
PHENOXYACETIC ACID [MI]
FEMA 2872
HY-Y0267R
LCPDWSOZIOUXRV-UHFFFAOYSA-
NSC9810
PHENOXYACETIC ACID [FHFI]
HMS1783L04
HMS3039A16
HY-Y0267
Tox21_111092
Tox21_201854
Tox21_303164
BBL015276
STK300005
AKOS000103786
Tox21_111092_1
BS-3837
NCGC00091151-02
NCGC00091151-04
NCGC00257086-01
NCGC00259403-01
SMR001372021
CS-0013736
NS00000984
P0107
EN300-18122
C02181
D70383
SBI-0653915.0001
AC-907/25014208
AE-641/00012030
Q904253
SR-01000854537
SR-01000854537-2
Phenoxyacetic acid, PESTANAL(R), analytical standard
Z57182011
F0777-0784
PHENOXYMETHYLPENICILLIN IMPURITY B [EP IMPURITY]
PHENOXYMETHYLPENICILLIN POTASSIUM IMPURITY B [EP IMPURITY]
InChI=1/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
PHENOXYMETHYLPENICILLIN (BENZATHINE) TETRAHYDRATE IMPURITY B [EP IMPURITY]
06Y
- Attia E, Farouk H, et al. (2020). Antimicrobial and extracellular oxidative enzyme activities of endophytic fungi isolated from alfalfa (Medicago sativa) assisted by metabolic profiling. South African Journal of Botany,2020,134,156-162. [View]
Pubchem:
19188
Cas:
122-59-8
Gnps:
CCMSLIB00005728657
Zinc:
ZINC000000331715
Kegg Ligand:
C02181
Chebi:
8075
Nmrshiftdb2:
20202484
Metabolights:
MTBLC8075
Chembl:
CHEMBL173521
Comptox:
DTXSID9025873
Pdb Ligand:
06Y
CPRiL:
33672
SMILES: c1ccccc1
Level: 0
Mol. Weight: 152.15 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.79
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.810
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.76
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.740
- Plasma Protein Binding
- 26.41
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 4.200
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.150
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.550
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 3.080
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 2.330
- Rat (Acute)
- 2.030
- Rat (Chronic Oral)
- 2.020
- Fathead Minnow
- 3.870
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 269.100
- Hydration Free Energy
- -6.100
- Log(D) at pH=7.4
- -2.000
- Log(P)
- 1.41
- Log S
- -1.13
- Log(Vapor Pressure)
- -3.43
- Melting Point
- 129.38
- pKa Acid
- 3.02
- pKa Basic
- 1.49
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Phospholipase A2, major isoenzyme | P00592 | PA21B_PIG | Sus scrofa | 3 | 0.9781 |
| Deacetoxycephalosporin C synthase | P18548 | CEFE_STRCL | Streptomyces clavuligerus | 3 | 0.9440 |
| Stromelysin-1 | P08254 | MMP3_HUMAN | Homo sapiens | 3 | 0.9099 |
| Stromelysin-1 | P08254 | MMP3_HUMAN | Homo sapiens | 3 | 0.8910 |
| Polymerase basic protein 2 | P31345 | PB2_I75A3 | Influenza A virus | 3 | 0.8719 |
| L-lactate dehydrogenase (cytochrome) | P00175 | CYB2_YEAST | Saccharomyces cerevisiae | 3 | 0.8703 |
| Class B acid phosphatase | Q540U1 | APHA_SALTM | Salmonella typhimurium | 2 | 0.8514 |
| Malate synthase G | P9WK17 | MASZ_MYCTU | Mycobacterium tuberculosis | 3 | 0.8434 |
| Mycocyclosin synthase | P9WPP7 | CP121_MYCTU | Mycobacterium tuberculosis | 2 | 0.8414 |
| Methylketone synthase I | E0YCS2 | E0YCS2_SOLHA | Solanum habrochaites | 3 | 0.8217 |
| Stromelysin-1 | P08254 | MMP3_HUMAN | Homo sapiens | 3 | 0.8178 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7734 |
| cGMP-dependent protein kinase 2 | Q13237 | KGP2_HUMAN | Homo sapiens | 2 | 0.7700 |
| DNA ligase | P43813 | DNLJ_HAEIN | Haemophilus influenzae | 3 | 0.7631 |
| Cyclic nucleotide-gated potassium channel mll3241 | Q98GN8 | CNGK1_RHILO | Mesorhizobium japonicum) | 2 | 0.7629 |
| cGMP-dependent protein kinase 1 | Q13976 | KGP1_HUMAN | Homo sapiens | 2 | 0.7609 |
| Mandelate racemase | P11444 | MANR_PSEPU | Pseudomonas putida | 2 | 0.7534 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 2 | 0.7531 |
| Aspartate aminotransferase, mitochondrial | P00508 | AATM_CHICK | Gallus gallus | 2 | 0.7461 |
| Tetracycline repressor protein class D | P0ACT4 | TETR4_ECOLX | Escherichia coli | 2 | 0.7456 |
| Adenosylmethionine-8-amino-7-oxononanoate aminotransferase | P12995 | BIOA_ECOLI | Escherichia coli | 2 | 0.7447 |
| Prenyltransferase | Q4R2T2 | Q4R2T2_STRC1 | Streptomyces sp | 2 | 0.7440 |
| Mitochondrial poly(A) polymerase | F1NBW0 | F1NBW0_CHICK | Gallus gallus | 2 | 0.7386 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 2 | 0.7359 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7352 |
| Purine nucleoside phosphorylase DeoD-type | O34925 | DEOD_BACSU | Bacillus subtilis | 2 | 0.7350 |
| Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 | Q9Y3Z3 | SAMH1_HUMAN | Homo sapiens | 2 | 0.7337 |
| Metallo-beta-lactamase type 2 | C7C422 | BLAN1_KLEPN | Klebsiella pneumoniae | 2 | 0.7326 |
| F420-dependent methylenetetrahydromethanopterin dehydrogenase | P94951 | MTD_METKA | Methanopyrus kandleri | 2 | 0.7325 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.7320 |
| cGMP-dependent protein kinase 1 | Q13976 | KGP1_HUMAN | Homo sapiens | 2 | 0.7313 |
| cAMP-dependent protein kinase type I-alpha regulatory subunit | P00514 | KAP0_BOVIN | Bos taurus | 2 | 0.7310 |
| Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2 | O88703 | HCN2_MOUSE | Mus musculus | 2 | 0.7304 |
| Heat shock protein HSP 90-alpha | P07900 | HS90A_HUMAN | Homo sapiens | 2 | 0.7303 |
| NAD-capped RNA hydrolase NudC | P32664 | NUDC_ECOLI | Escherichia coli | 2 | 0.7288 |
| Gag-Pol polyprotein | P03369 | POL_HV1A2 | Human immunodeficiency virus type 1 group M subtype B | 2 | 0.7280 |
| Bifunctional epoxide hydrolase 2 | P34913 | HYES_HUMAN | Homo sapiens | 2 | 0.7276 |
| Collagenase 3 | P45452 | MMP13_HUMAN | Homo sapiens | 3 | 0.7269 |
| Single-stranded-DNA-specific exonuclease RecJ | D0EM60 | D0EM60_DEIRD | Deinococcus radiodurans | 2 | 0.7266 |
| Tryptophan synthase beta chain 1 | Q8U093 | TRPB1_PYRFU | Pyrococcus furiosus | 3 | 0.7261 |
| Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 | Q9Y3Q4 | HCN4_HUMAN | Homo sapiens | 2 | 0.7261 |
| Pantothenate synthetase | P9WIL4 | PANC_MYCTO | Mycobacterium tuberculosis | 2 | 0.7253 |
| cAMP-dependent protein kinase type II-beta regulatory subunit | P12369 | KAP3_RAT | Rattus norvegicus | 2 | 0.7252 |
| Farnesyl pyrophosphate synthase | Q4QBL1 | Q4QBL1_LEIMA | Leishmania major | 2 | 0.7251 |
| RNA polymerase sigma factor SigA | Q5SKW1 | Q5SKW1_THET8 | Thermus thermophilus | 2 | 0.7244 |
| cGMP-dependent protein kinase 1 | Q13976 | KGP1_HUMAN | Homo sapiens | 2 | 0.7242 |
| M17 leucyl aminopeptidase | Q8IL11 | Q8IL11_PLAF7 | Plasmodium falciparum | 2 | 0.7241 |
| SKP1-like protein 1A | Q39255 | SKP1A_ARATH | Arabidopsis thaliana | 2 | 0.7239 |
| Polymerase acidic protein | C3W5S0 | C3W5S0_I09A0 | Influenza A virus | 2 | 0.7238 |
| Anthranilate synthase component 1 | P9WFX2 | TRPE_MYCTO | Mycobacterium tuberculosis | 2 | 0.7236 |
| 2',3'-cyclic-nucleotide 3'-phosphodiesterase | P16330 | CN37_MOUSE | Mus musculus | 2 | 0.7229 |
| Glutamate receptor ionotropic, kainate 1 | P22756 | GRIK1_RAT | Rattus norvegicus | 2 | 0.7227 |
| 2',3'-cyclic-nucleotide 3'-phosphodiesterase | P16330 | CN37_MOUSE | Mus musculus | 2 | 0.7227 |
| 5-formyltetrahydrofolate cyclo-ligase | P75430 | MTHFS_MYCPN | Mycoplasma pneumoniae | 2 | 0.7220 |
| Aminoglycoside N(3)-acetyltransferase | A0A3P1UCA6 | Q81P86_BACAN | Bacillus anthracis | 2 | 0.7220 |
| Alanine racemase, biosynthetic | P0A6B4 | ALR1_ECOLI | Escherichia coli | 2 | 0.7217 |
| cAMP-dependent protein kinase type I-alpha regulatory subunit | P00514 | KAP0_BOVIN | Bos taurus | 2 | 0.7217 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 2 | 0.7205 |
| ATP-dependent helicase/nuclease subunit A | P23478 | ADDA_BACSU | Bacillus subtilis | 2 | 0.7199 |
| Prostaglandin F2a synthase | Q8I6L9 | Q8I6L9_TRYCR | Trypanosoma cruzi | 2 | 0.7189 |
| Uncharacterized protein YML079W | Q03629 | YMH9_YEAST | Saccharomyces cerevisiae | 2 | 0.7188 |
| cAMP-dependent protein kinase type I-alpha regulatory subunit | P00514 | KAP0_BOVIN | Bos taurus | 2 | 0.7188 |
| Purine nucleoside phosphorylase DeoD-type | P0ABP8 | DEOD_ECOLI | Escherichia coli | 2 | 0.7173 |
| Neutrophil gelatinase-associated lipocalin | P80188 | NGAL_HUMAN | Homo sapiens | 2 | 0.7159 |
| Glycogen phosphorylase, liver form | P06737 | PYGL_HUMAN | Homo sapiens | 2 | 0.7157 |
| Purine nucleoside phosphorylase DeoD-type | P0ABP9 | DEOD_ECO57 | Escherichia coli O157:H7 | 2 | 0.7154 |
| L-methionine gamma-lyase | Q84AR1 | Q84AR1_CITFR | Citrobacter freundii | 3 | 0.7152 |
| Cysteine desulfurase IscS 2 | O29689 | ISCS2_ARCFU | Archaeoglobus fulgidus | 2 | 0.7151 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7151 |
| Geranylgeranyl pyrophosphate synthase BTS1 | Q12051 | GGPPS_YEAST | Saccharomyces cerevisiae | 2 | 0.7142 |
| Mitogen-activated protein kinase 8 | P45983 | MK08_HUMAN | Homo sapiens | 2 | 0.7137 |
| Cytosol aminopeptidase | P00727 | AMPL_BOVIN | Bos taurus | 2 | 0.7125 |
| Glutamate receptor 2 | P19491 | GRIA2_RAT | Rattus norvegicus | 2 | 0.7116 |
| SKP1-like protein 1A | Q39255 | SKP1A_ARATH | Arabidopsis thaliana | 2 | 0.7113 |
| Snake venom metalloproteinase atrolysin-D | P15167 | VM1AD_CROAT | Crotalus atrox | 2 | 0.7111 |
| Threonine synthase 1, chloroplastic | Q9S7B5 | THRC1_ARATH | Arabidopsis thaliana | 2 | 0.7090 |
| Geranyl diphosphate synthase large subunit | Q9SBR3 | Q9SBR3_MENPI | Mentha piperita | 3 | 0.7083 |
| DNA-directed DNA polymerase | Q38087 | DPOL_BPR69 | Escherichia phage RB69 | 2 | 0.7083 |
| Norsolorinic acid synthase | Q12053 | AFLC_ASPPU | Aspergillus parasiticus | 2 | 0.7082 |
| Cyclin-dependent kinase 8 | P49336 | CDK8_HUMAN | Homo sapiens | 2 | 0.7075 |
| Aldo-keto reductase family 1 member B1 | P15121 | ALDR_HUMAN | Homo sapiens | 2 | 0.7070 |
| Farnesyl pyrophosphate synthase | Q86C09 | Q86C09_9TRYP | Trypanosoma brucei | 2 | 0.7066 |
| 3'-5' exoribonuclease Rv2179c | P9WJ73 | EXRBN_MYCTU | Mycobacterium tuberculosis | 2 | 0.7066 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7065 |
| 5-methylthioadenosine/S-adenosylhomocysteine deaminase | Q7NZ90 | Q7NZ90_CHRVO | Chromobacterium violaceum | 2 | 0.7058 |
| D-alanyl-D-alanine carboxypeptidase | P15555 | DAC_STRSR | Streptomyces sp | 2 | 0.7052 |
| Beta-galactoside-specific lectin 4 | Q6ITZ3 | ML4_VISAL | Viscum album | 2 | 0.7051 |
| 3-dehydroquinate dehydratase | Q48255 | AROQ_HELPY | Helicobacter pylori | 3 | 0.7050 |
| Plasma membrane ATPase | Q42932 | Q42932_NICPL | Nicotiana plumbaginifolia | 2 | 0.7049 |
| Cyclin-dependent kinase 2 | P24941 | CDK2_HUMAN | Homo sapiens | 2 | 0.7039 |
| Glycogen synthase kinase-3 beta | P49841 | GSK3B_HUMAN | Homo sapiens | 2 | 0.7032 |
| Reaction center protein L chain | P0C0Y7 | RCEH_RHOSH | Rhodobacter sphaeroides | 2 | 0.7032 |
| DNA polymerase III subunit epsilon | P03007 | DPO3E_ECOLI | Escherichia coli | 2 | 0.7025 |
| Matrix metalloproteinase-20 | O60882 | MMP20_HUMAN | Homo sapiens | 2 | 0.7021 |
| 2',3'-cyclic-nucleotide 3'-phosphodiesterase | P16330 | CN37_MOUSE | Mus musculus | 2 | 0.7021 |
| histone deacetylase | A5H660 | A5H660_SCHMA | Schistosoma mansoni | 3 | 0.7019 |
| 2',3'-cyclic-nucleotide 3'-phosphodiesterase | P16330 | CN37_MOUSE | Mus musculus | 2 | 0.7004 |
| cAMP-dependent protein kinase type I-alpha regulatory subunit | P00514 | KAP0_BOVIN | Bos taurus | 2 | 0.7000 |