OpenMRA DB
Summary
| Substance name | 3-phenylpropan-1-ol | |
|---|---|---|
| CAS Number | 646-01-5 | |
| Molecular weight (g/mol) | 120.173 | |
| SMILES | CSCCC(=O)O | |
| Chemical Function | Flavouring and nutrient | |
| GHS classification | H290; H314; H318 | |
Substance information
| Substance Name | 3-phenylpropan-1-ol | |
|---|---|---|
| CAS Number | 646-01-5 | |
| SMILES | CSCCC(=O)O | |
| Chemical Function | Flavouring and nutrient | |
| GHS classification | H290; H314; H318 | |
| GHS descriptions | H290: May be corrosive to metals [Warning Corrosive to Metals]; H314: Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]; H318: Causes serious eye damage [Danger Serious eye damage/eye irritation] | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (LOW reliability) | |
| Carcinogenicity | NON-Carcinogen (MODERATE reliability) | |
| Acute Toxicity (LD50) | 1312.67 mg/kg (MODERATE reliability) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | IRRITANT (MODERATE reliability) | |
| Estrogen Receptor-mediated effect | Possible NON-active (GOOD reliability) | |
| Androgen Receptor-mediated effect | NON-active (GOOD reliability) | |
| Thyroid Receptor Alpha effect | Inactive (GOOD reliability) | |
| Thyroid Receptor Beta effect | Inactive (GOOD reliability) | |
| GlucocorticoidReceptor | Inactive (GOOD reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (GOOD reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | Low (Class I) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 22.16 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 136.96 mg/L (MODERATE reliability) | |
| Daphnia Magna LC50 48h (EPA) | 294.93 mg/L (MODERATE reliability) | |
| Algae Acute (EC50) Toxicity | 14.15 mg/L (MODERATE reliability) | |
| Fish Chronic (NOEC) Toxicity | 20.85 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 1.21 mg/L (MODERATE reliability) | |
| Algae Chronic (NOEC) Toxicity | 3.38 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | 0.052 (LOW reliability) | |
| Zebrafish embryo AC50 | 2269.63 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | 0.66 (GOOD reliability) | |
|---|---|---|
| Water solubility | 41803.34 mg/L (LOW reliability) | |
| Vapour Pressure | -5.6521 (LOW reliability) | |
| Melting Point | 16 °C (EXPERIMENTAL value) | |
| Hydrolysis | -0.361 (LOW reliability) | |
| Henry's Law | -6.218 log atm-m3/mole (GOOD reliability) | |
| KOA model | 4.9734 log units (LOW reliability) | |
| KOC model | 1.5837 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 53.05865002596163 | |
|---|---|---|
| NumHAcceptors | 2.0 | |
| NumHDonors | 1.0 | |
| FractionCSP3 | 0.75 | |
| NumHeteroatoms | 3.0 | |
| NumRotatableBonds | 3.0 | |
| TPSA | 37.3 | |
| MolLogP | 0.8241 | |
| MolWt | 120.173 | |
| ExactMolWt | 120.024500496 | |
| HeavyAtomCount | 7.0 | |
| HeavyAtomMolWt | 112.109 | |
| NumAromaticRings | 0.0 | |
KRICT