Anti-Phenylacetaldoxime Details
:
IUPAC Name
N-(2-phenylethylidene)hydroxylamine
:Chemical Class
:CAS Registry Number
7028-48-0
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 99748 |
| CAS Registry Number | 0.0 |
| Aroma Threshold | 0.0 |
| Molecular Weight (g/mol) | 135.163 |
| Molecular Formula | C8H9NO |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| IUPAC Name | N-(2-phenylethylidene)hydroxylamine |
| Canonical SMILES | O/N=C/Cc1ccccc1 |
| PUBCHEM IUPAC INCHIKEY | CXISHLWVCSLKOJ-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure | -1.77 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 32.6 |
| BBB Level | 2 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 1.603 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 0.12791 g/kg_body_weight |
| Ocular Irritancy | Moderate |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | ACSS2, CES1, ACSS1, IAH1, CES2, PMAIP1, PGR, ALDH2, ESD, ALDH1B1, ACHE, ACSS3, NR3C1, ALDH9A1, DYT10, CYP17A1, CA2, ASPA, ESR1, ALDH1A3, ALDH3B1, ALDH3B2, PAFAH1B2, PRKCA, KLK3 |
Ecological Information
| Aerobic Biodegradability Prediction | Non-Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | None |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 7028-48-0 | Anti-Phenylacetaldoxime |
Compound Image
2D Structure
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)