OpenMRA DB
Summary
| Substance name | - | |
|---|---|---|
| CAS Number | 501-52-0 | |
| Molecular weight (g/mol) | 150.177 | |
| SMILES | C1=CC=C(C=C1)CCC(=O)O | |
| Chemical Function | Flavouring and nutrient; Fragrance; UV stabilizer | |
| GHS classification | Not Classified | |
Substance information
| Substance Name | - | |
|---|---|---|
| CAS Number | 501-52-0 | |
| SMILES | C1=CC=C(C=C1)CCC(=O)O | |
| Chemical Function | Flavouring and nutrient; Fragrance; UV stabilizer | |
| GHS classification | Not Classified | |
| GHS descriptions | Not Classified | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (GOOD reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (LOW reliability) | |
| Carcinogenicity | Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 1373.41 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 (GOOD reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | NON-Toxic (GOOD reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 17.05 mg/L (GOOD reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 38.42 mg/L (MODERATE reliability) | |
| Daphnia Magna LC50 48h (EPA) | 5.04 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 28.05 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 1.47 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 3.02 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 8.48 mg/L (MODERATE reliability) | |
| Bee acute toxicity | Moderate toxicity (between 1 and 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -1.459 (LOW reliability) | |
| Zebrafish embryo AC50 | 514.01 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | 2.12 (GOOD reliability) | |
|---|---|---|
| Water solubility | 6858.99 mg/L (MODERATE reliability) | |
| Vapour Pressure | -4.2434 (LOW reliability) | |
| Melting Point | 34.38 °C (LOW reliability) | |
| Hydrolysis | 0.117 (MODERATE reliability) | |
| Henry's Law | -7.7904 log atm-m3/mole (LOW reliability) | |
| KOA model | 7.6541 log units (LOW reliability) | |
| KOC model | 1.5212 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 221.0534431242041 | |
|---|---|---|
| NumHAcceptors | 1.0 | |
| NumHDonors | 1.0 | |
| FractionCSP3 | 0.2222222222222222 | |
| NumHeteroatoms | 2.0 | |
| NumRotatableBonds | 3.0 | |
| TPSA | 37.3 | |
| MolLogP | 1.7038 | |
| MolWt | 150.177 | |
| ExactMolWt | 150.06807956 | |
| HeavyAtomCount | 11.0 | |
| HeavyAtomMolWt | 140.097 | |
| NumAromaticRings | 1.0 | |
KRICT