OpenMRA DB
Summary
| Substance name | oct-5-en-2-one | |
|---|---|---|
| CAS Number | 407-41-0 | |
| Molecular weight (g/mol) | 185.072 | |
| SMILES | C([C@@H](C(=O)O)N)OP(=O)(O)O | |
| Chemical Function | Softener and conditioner | |
| GHS classification | Not Classified | |
Substance information
| Substance Name | oct-5-en-2-one | |
|---|---|---|
| CAS Number | 407-41-0 | |
| SMILES | C([C@@H](C(=O)O)N)OP(=O)(O)O | |
| Chemical Function | Softener and conditioner | |
| GHS classification | Not Classified | |
| GHS descriptions | Not Classified | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (GOOD reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (LOW reliability) | |
| Carcinogenicity | Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 2815.9 mg/kg (MODERATE reliability) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (MODERATE reliability) | |
| Estrogen Receptor-mediated effect | NON-active (GOOD reliability) | |
| Androgen Receptor-mediated effect | NON-active (MODERATE reliability) | |
| Thyroid Receptor Alpha effect | Inactive (EXPERIMENTAL value) | |
| Thyroid Receptor Beta effect | Inactive (EXPERIMENTAL value) | |
| GlucocorticoidReceptor | Inactive (GOOD reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (MODERATE reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 25.65 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 13.65 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 49.84 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 37.63 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 1.6 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 11.78 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 28.65 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (LOW reliability) | |
| Earthworm Toxicity | -1.705 (LOW reliability) | |
| Zebrafish embryo AC50 | 17189.92 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -4.54 (LOW reliability) | |
|---|---|---|
| Water solubility | 9993.11 mg/L (MODERATE reliability) | |
| Vapour Pressure | -10.2612 (MODERATE reliability) | |
| Melting Point | 158.48 °C (LOW reliability) | |
| Hydrolysis | -0.26 (LOW reliability) | |
| Henry's Law | -9.697 log atm-m3/mole (LOW reliability) | |
| KOA model | 8.4038 log units (LOW reliability) | |
| KOC model | 2.1787 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 168.4773317567079 | |
|---|---|---|
| NumHAcceptors | 4.0 | |
| NumHDonors | 4.0 | |
| FractionCSP3 | 0.6666666666666666 | |
| NumHeteroatoms | 8.0 | |
| NumRotatableBonds | 4.0 | |
| TPSA | 130.08 | |
| MolLogP | -1.4924 | |
| MolWt | 185.072 | |
| ExactMolWt | 185.008923606 | |
| HeavyAtomCount | 11.0 | |
| HeavyAtomMolWt | 177.008 | |
| NumAromaticRings | 0.0 | |
KRICT