Heptadecanoic Details
:
IUPAC Name
heptadecanoic acid
:Chemical Class
:CAS Registry Number
506-12-7
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 10465 |
| Molecular Weight (g/mol) | 270.451 |
| Molecular Formula | C17H34O2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 15 |
| IUPAC Name | heptadecanoic acid |
| Canonical SMILES | CCCCCCCCCCCCCCCCC(=O)O |
| PUBCHEM IUPAC INCHIKEY | KEMQGTRYUADPNZ-UHFFFAOYSA-N |
| Solubility Level | 2 |
| Vapour Pressure | -6.235 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 37.3 |
| BBB Level | 4 |
| Absorption Level | 2 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 6.849 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Single-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 8.97564 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 | 506-12-7 | INS | Mus musculus | [1-Methyl-3-isobutylxanthine co-treated with Dexamethasone co-treated with INS protein] results in increased abundance of margaric acid analog | affects^cotreatment|increases^abundance | 26820058 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 506-12-7 | Heptadecanoic |
Compound Image
2D Structure
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