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Acetic acid
- Family: Plantae - Apiaceae
- Kingdom: Plantae
- Class: Carboxylic Acid
| Canonical Smiles | CC(=O)O |
|---|---|
| InChI | InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4) |
| InChIKey | QTBSBXVTEAMEQO-UHFFFAOYSA-N |
| Formula | C2H4O2 |
| HBA | 1 |
| HBD | 1 |
| MW | 60.05 |
| Rotatable Bonds | 0 |
| TPSA | 37.3 |
| LogP | 0.09 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 4 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.5 |
| Exact Mass | 60.02 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Ammodaucus leucotrichus | Apiaceae | Plantae | 79158 |
Showing of synonyms
Acetic acid
Ethanoic acid
Ethylic acid
Vinegar acid
Methanecarboxylic acid
Essigsaeure
Acide acetique
Azijnzuur
Aceticum acidum
Acido acetico
Octowy kwas
HOAc
Ethoic acid
Orthoacetic acid
AcOH
Acetic
MeCOOH
Acidum aceticum glaciale
Acidum aceticum
CH3-COOH
CH3CO2H
NSC-132953
NSC-406306
INS NO.260
DTXSID5024394
MeCO2H
CHEBI:15366
INS-260
Q40Q9N063P
E-260
NSC-111201
NSC-112209
NSC-115870
NSC-127175
INS No. 260
DTXCID304394
E 260
ACETIC ACID (MART.)
ACETIC ACID [MART.]
Essigsaure
USEPA/OPP Pesticide Code: 044001
200-580-7
Acetic acid (acgih:osha)
64-19-7
Acetic acid glacial
Acetic acid, glacial
Glacial acetic acid
Pyroligneous acid
Vinegar
Aci-jel
Kyselina octova
Azijnzuur [Dutch]
Ethanoic acid monomer
Essigsaeure [German]
Caswell No. 003
Otic Tridesilon
Octowy kwas [Polish]
Acetic acid (natural)
Acide acetique [French]
Acido acetico [Italian]
FEMA No. 2006
Kyselina octova [Czech]
Acetic acid-17O2
Otic Domeboro
Acetic acid-
UN2789
UN2790
EPA Pesticide Chemical Code 044001
NSC 132953
BRN 0506007
Acetic acid, diluted
Acetic acid [JAN]
AI3-02394
CH3COOH
MFCD00036152
10.Methanecarboxylic acid
CHEMBL539
Acetic acid-2-13C,d4
Acetic-13C2 acid (8CI,9CI)
Ethanoat
Shotgun
Acetic acid, of a concentration of more than 10 per cent, by weight, of acetic acid
Aceticacid
C2:0
Acetyl alcohol
Orlex
Vosol
WLN: QV1
Acetic acid, >=99.7%
FEMA Number 2006
ACETIC-13C2-2-D3 ACID, 97 ATOM % 13C, 97 ATOM % D
Acetic acid, ACS reagent, >=99.7%
ACY
HSDB 40
CCRIS 5952
Methane carboxylic acid
EINECS 200-580-7
Acetic acid 0.25% in plastic container
Ethylate
Acetic aicd
Acetic-acid
Glacial acetate
Acetic cid
Actic acid
UNII-Q40Q9N063P
Acetic -acid
Distilled vinegar
Methanecarboxylate
Acetic acid, glacial [USP:JAN]
Acetic acid,glacial
Carboxymethyl radical
Acetic acid, p.a.
Vinegar (Salt/Mix)
HOOCCH3
Acetic acid LC/MS Grade
ACETIC ACID [II]
ACETIC ACID [MI]
Acetic acid, ACS reagent
Bmse000191
Bmse000817
Bmse000857
Otic Domeboro (Salt/Mix)
EC 200-580-7
Acetic acid (JP18/NF)
ACETIC ACID [FHFI]
Acetic Acid [for LC-MS]
Acetic Acid-13C2, D3
ACETIC ACID [VANDF]
NCIOpen2_000659
NCIOpen2_000682
Acetic acid, glacial (USP)
4-02-00-00094 (Beilstein Handbook Reference)
77671-22-8
Glacial acetic acid (JP18)
UN 2790 (Salt/Mix)
ACETIC ACID [WHO-DD]
ACETIC ACID [WHO-IP]
Acetic acid (glacial) 100%
ACETICUM ACIDUM [HPUS]
GTPL1058
Acetic Acid Glacial HPLC Grade
Acetic acid, analytical standard
Acetic acid, Glacial USP grade
Acetic acid, puriss., >=80%
MSK7505
Acetic acid, 99.8%, anhydrous
Acetic acid, AR, >=99.8%
Acetic acid, LR, >=99.5%
DTXSID001043500
Acetic acid, extra pure, 99.8%
Acetic acid, 99.5-100.0%
Acetic acid, glacial [for LC-MS]
Acetic acid, Glacial, ACS Reagent
FCA51107
HEA74570
STR00276
Acetic acid, puriss., 99-100%
Tox21_301453
Acetic acid, glacial, >=99.85%
BDBM50074329
FA 2:0
LMFA01010002
NSC132953
NSC406306
STL264240
Acetic acid, for HPLC, >=99.8%
AKOS000268789
ACIDUM ACETICUM [WHO-IP LATIN]
DB03166
UN 2789
Acetic acid, >=99.5%, FCC, FG
Acetic acid, natural, >=99.5%, FG
Acetic acid, ReagentPlus(R), >=99%
CAS-64-19-7
Acetic acid, USP, 99.5-100.5%
NCGC00255303-01
Acetic acid 1000 microg/mL in Methanol
Acetic acid, SAJ first grade, >=99.0%
DB-085748
A2035
Acetic acid 1000 microg/mL in Acetonitrile
Acetic acid, >=99.99% trace metals basis
Acetic acid, JIS special grade, >=99.7%
Acetic acid, purified by double-distillation
NS00002089
Acetic acid, UV HPLC spectroscopic, 99.9%
EN300-18074
Acetic acid, Vetec(TM) reagent grade, >=99%
ACETIC-1-13C-2-D3 ACID-1 H (D)
Bifido Selective Supplement B, for microbiology
C00033
D00010
ORLEX HC COMPONENT ACETIC ACID, GLACIAL
Q47512
VOSOL HC COMPONENT ACETIC ACID, GLACIAL
Acetic acid, glacial, electronic grade, 99.7%
TRIDESILON COMPONENT ACETIC ACID, GLACIAL
A834671
ACETASOL HC COMPONENT ACETIC ACID, GLACIAL
Acetic acid, >=99.7%, SAJ super special grade
SR-01000944354
SR-01000944354-1
Glacial acetic acid, meets USP testing specifications
InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4
Acetic acid, >=99.7%, suitable for amino acid analysis
Acetic acid, >=99.7%, for titration in non-aqueous medium
Acetic acid, for luminescence, BioUltra, >=99.5% (GC)
Acetic acid, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 99.8%
Acetic acid, semiconductor grade MOS PURANAL(TM) (Honeywell 17926)
Glacial acetic acid, United States Pharmacopeia (USP) Reference Standard
Acetic acid, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.8%
Glacial Acetic Acid, Pharmaceutical Secondary Standard
Certified Reference Material
Acetic acid, puriss., meets analytical specification of Ph. Eur., BP, USP, FCC, 99.8-100.5%
- Gherraf N, Zellagui A, et al. (2013). Chemical constituents and antimicrobial activity of essential oils of Ammodaucus leucotricus. Arabian Journal of Chemistry, 2013, in press. [View]
Pubchem:
176
Cas:
64-19-7
Gnps:
CCMSLIB00000564393
Zinc:
ZINC000005224164
Kegg Ligand:
C00033
Chebi:
15366
Nmrshiftdb2:
10009160
Metabolights:
MTBLC15366
Chembl:
CHEMBL539
Comptox:
DTXSID5024394
Drugbank:
DB03166
Pdb Ligand:
ACY
Bindingdb:
50074329
CPRiL:
615
No scaffolds available.
Antimicrobial
Absorption
- Caco-2 (logPapp)
- -4.91
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.44
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.54
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.37
- Plasma Protein Binding
- 1.87
- 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
- 2.63
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -0.07
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.96
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 1.86
- 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
- 1.0
- Rat (Acute)
- 1.38
- Rat (Chronic Oral)
- 2.31
- Fathead Minnow
- 2.95
- 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
- 146.67
- Hydration Free Energy
- -6.28
- Log(D) at pH=7.4
- -1.34
- Log(P)
- -0.39
- Log S
- 1.29
- Log(Vapor Pressure)
- 0.22
- Melting Point
- 48.8
- pKa Acid
- 3.8
- pKa Basic
- 3.38
No predicted protein targets found for this compound.