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Benzaldehyde dimethyl acetal
- Family: Fungi - Hypocreaceae
- Kingdom: Fungi
-
Class: Terpenoid
- Subclass: Monoterpene
| Canonical Smiles | COC(c1ccccc1)OC |
|---|---|
| InChI | InChI=1S/C9H12O2/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3 |
| InChIKey | HEVMDQBCAHEHDY-UHFFFAOYSA-N |
| Formula | C9H12O2 |
| HBA | 2 |
| HBD | 0 |
| MW | 152.19 |
| Rotatable Bonds | 3 |
| TPSA | 18.46 |
| LogP | 1.98 |
| Number Rings | 1 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.33 |
| Exact Mass | 152.08 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Beauveria bassiana | Cordycipitaceae | Fungi | 176275 |
| 2 | Hypocrea lixii | Hypocreaceae | Fungi | 1491472 |
Showing of synonyms
Benzaldehyde dimethyl acetal
1125-88-8
(dimethoxymethyl)benzene
Dimethoxymethylbenzene
Dimethoxyphenylmethane
Alpha,alpha-Dimethoxytoluene
Benzaldehydedimethylacetal
BENZENE, (DIMETHOXYMETHYL)-
BENZALDEHYDE DIMETHYLACETAL
Benzaldehyde, dimethyl acetal
FEMA No. 2128
MFCD00008491
.alpha.,.alpha.-Dimethoxytoluene
1-(dimethoxymethyl)benzene
W6T83K35CA
NSC-286137
Dimethoxymethyl-benzene
Benzene, dimethoxymethyl-
Toluene, alpha,alpha-dimethoxy-
EINECS 214-413-0
Benzaldehyde dimethyl acetal (natural)
NSC 286137
BRN 2044501
UNII-W6T83K35CA
?,?-DIMETHOXYTOLUENE
AI3-36125
Benzylidene acetal
Phenyldimethoxymethane
Alpha-Methoxybenzyl Methyl Ether
Dimethoxy-methyl-benzene
PhCH(OMe)2
(dimethoxymethyl)-Benzene
SCHEMBL26689
Alpha,alpha-Dimethoxy-Toluene
4-07-00-00513 (Beilstein Handbook Reference)
DTXSID5061538
FEMA 2128
CHEBI:179257
Benzaldehyde dimethyl acetal, 95%
Benzaldehyde dimethyl acetal, 99%
BCP19759
CS-Z0014
STR01232
NSC286137
Toluene, .alpha.,.alpha.-dimethoxy-
AKOS009031613
FB10074
.ALPHA.-METHOXYBENZYL METHYL ETHER
BENZALDEHYDE DIMETHYL ACETAL [FHFI]
Benzaldehyde dimethyl acetal, >=98%, FG
DB-022538
B1197
NS00011996
EN300-20477
D70174
Benzaldehyde dimethyl acetal, analytical standard
Doi:10.14272/HEVMDQBCAHEHDY-UHFFFAOYSA-N.1
Benzaldehyde dimethyl acetal, purum, >=98.0% (GC)
Q27292413
F0001-0273
InChI=1/C9H12O2/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7,9H,1-2H
A,a-Dimethoxytoluene
A-Methoxybenzyl methyl ether
Pubchem:
62375
Cas:
1125-88-8
Zinc:
ZINC000000389865
Chebi:
179257
Nmrshiftdb2:
10008905
Comptox:
DTXSID5061538
CPRiL:
163077
SMILES: c1ccccc1
Level: 0
Mol. Weight: 152.19 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.0
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.390
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.0
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.470
- Plasma Protein Binding
- 8.36
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 7.650
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.350
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.990
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.510
- 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
- 2.110
- Rat (Acute)
- 1.830
- Rat (Chronic Oral)
- 1.940
- Fathead Minnow
- 3.750
- 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
- 204.170
- Hydration Free Energy
- -3.860
- Log(D) at pH=7.4
- 1.760
- Log(P)
- 1.82
- Log S
- -1.55
- Log(Vapor Pressure)
- -0.9
- Melting Point
- 8.77
- pKa Acid
- 13.71
- pKa Basic
- -1.38
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.8658 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.8140 |
| Pancreatic alpha-amylase | P04746 | AMYP_HUMAN | Homo sapiens | 2 | 0.7644 |
| Tetracycline repressor protein class H | P51561 | TETR8_PASMD | Pasteurella multocida | 2 | 0.7625 |
| Nuclear receptor subfamily 4immunitygroup A member 1 | P22736 | NR4A1_HUMAN | Homo sapiens | 2 | 0.7483 |
| Flavoredoxin | Q72HI0 | Q72HI0_THET2 | Thermus thermophilus | 2 | 0.7461 |
| Endoplasmin | P41148 | ENPL_CANLF | Canis lupus familiaris | 2 | 0.7458 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 2 | 0.7444 |
| Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 2 | 0.7420 |
| LIM domain kinase 1 | P53667 | LIMK1_HUMAN | Homo sapiens | 2 | 0.7370 |
| L-lactate dehydrogenase A chain | P04642 | LDHA_RAT | Rattus norvegicus | 2 | 0.7331 |
| Queuine tRNA-ribosyltransferase | P28720 | TGT_ZYMMO | Zymomonas mobilis subsp. mobilis | 2 | 0.7319 |
| RNA-dependent RNA polymerase | Q6A562 | Q6A562_9VIRU | Thosea asigna virus | 2 | 0.7313 |
| Pyridoxal kinase | O00764 | PDXK_HUMAN | Homo sapiens | 2 | 0.7307 |
| 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase | P19992 | HSD_STREX | Streptomyces exfoliatus | 2 | 0.7297 |
| NAD-capped RNA hydrolase NudC | P32664 | NUDC_ECOLI | Escherichia coli | 2 | 0.7294 |
| L-lactate dehydrogenase A chain | P13491 | LDHA_RABIT | Oryctolagus cuniculus | 2 | 0.7289 |
| Casein kinase II subunit alpha | P68400 | CSK21_HUMAN | Homo sapiens | 2 | 0.7287 |
| Chloramphenicol 3-O phosphotransferase | Q56148 | CPT_STRVP | Streptomyces venezuelae | 2 | 0.7286 |
| Chloramphenicol 3-O phosphotransferase | Q56148 | CPT_STRVP | Streptomyces venezuelae | 2 | 0.7284 |
| Muconolactone Delta-isomerase | Q8G9L0 | Q8G9L0_RHOOP | Rhodococcus opacus | 2 | 0.7283 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 2 | 0.7280 |
| RIO-type serine/threonine-protein kinase Rio1 | O28471 | RIO1_ARCFU | Archaeoglobus fulgidus | 2 | 0.7251 |
| Alpha/beta hydrolase fold | A5VAT9 | A5VAT9_SPHWW | Sphingomonas wittichii | 2 | 0.7238 |
| Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial | Q8N5Z0 | AADAT_HUMAN | Homo sapiens | 2 | 0.7233 |
| Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase | Q9TQS6 | DHDH_MACFA | Macaca fascicularis | 2 | 0.7233 |
| NAD-dependent protein deacetylase | Q9WYW0 | NPD_THEMA | Thermotoga maritima | 2 | 0.7230 |
| NADPH dehydrogenase 1 | Q02899 | OYE1_SACPS | Saccharomyces pastorianus | 2 | 0.7223 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 2 | 0.7201 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 2 | 0.7189 |
| Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 2 | 0.7189 |
| Thermolysin | P00800 | THER_BACTH | Bacillus thermoproteolyticus | 2 | 0.7188 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7186 |
| Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 2 | 0.7181 |
| Prostaglandin F2a synthase | Q8I6L9 | Q8I6L9_TRYCR | Trypanosoma cruzi | 2 | 0.7166 |
| Stromelysin-1 | P08254 | MMP3_HUMAN | Homo sapiens | 2 | 0.7143 |
| 2-phospho-L-lactate transferase | Q8PVT6 | COFD_METMA | Methanosarcina mazei | 2 | 0.7131 |
| Soluble cytochrome b562 | P0ABE7 | C562_ECOLX | Escherichia coli | 2 | 0.7127 |
| Queuine tRNA-ribosyltransferase | P28720 | TGT_ZYMMO | Zymomonas mobilis subsp. mobilis | 2 | 0.7095 |
| Protein mono-ADP-ribosyltransferase PARP10 | Q53GL7 | PAR10_HUMAN | Homo sapiens | 2 | 0.7081 |
| Alpha-ketoglutarate-dependent dioxygenase FTO | Q9C0B1 | FTO_HUMAN | Homo sapiens | 2 | 0.7066 |
| Acidic phospholipase A2 3 | P60045 | PA2A3_NAJSG | Naja sagittifera | 2 | 0.7064 |
| Ephrin type-B receptor 2 | P54763 | EPHB2_MOUSE | Mus musculus | 2 | 0.7056 |
| Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 2 | 0.7036 |
| cAMP-dependent protein kinase type I-alpha regulatory subunit | P00514 | KAP0_BOVIN | Bos taurus | 2 | 0.7036 |
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 2 | 0.7018 |