Erucic Acid Details
:
IUPAC Name
(Z)-docos-13-enoic acid
:Chemical Class
:CAS Registry Number
112-86-7
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 5281116 |
| Molecular Weight (g/mol) | 338.568 |
| Molecular Formula | C22H42O2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 19 |
| IUPAC Name | (Z)-docos-13-enoic acid |
| Canonical SMILES | CCCCCCCC/C=C/CCCCCCCCCCCC(=O)O |
| PUBCHEM IUPAC INCHIKEY | DPUOLQHDNGRHBS-KTKRTIGZSA-N |
| Solubility Level | 1 |
| Vapour Pressure | -7.416 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 37.3 |
| BBB Level | 4 |
| Absorption Level | 3 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 8.685 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 10.2778 g/kg_body_weight |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Moderate |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 112-86-7 | |||||
| 2 | 112-86-7 | KAT2A | Homo sapiens | qHTS Assay for Inhibitors of GCN5L2 | Active | |
| 3 | 112-86-7 | POLK | Homo sapiens | qHTS for Inhibitors of Polymerase Kappa | Active | |
| 4 | 112-86-7 | PPARG | Homo sapiens | Displacement of [3H]BRL49653 from Homo sapiens (human) PPARgamma receptor by scintillation proximity assay | Active | |
| 5 | 112-86-7 | PPARD | Homo sapiens | Displacement of [3H]GW2433 from Homo sapiens (human) PPARdelta receptor by scintillation proximity assay | Active | |
| 6 | 112-86-7 | PPARA | Homo sapiens | Displacement of [3H]GW2331 from Homo sapiens (human) PPARalpha receptor by scintillation proximity assay | Active |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 112-86-7 | Erucic Acid |
Compound Image
2D Structure
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