OpenMRA DB
Summary
| Substance name | - | |
|---|---|---|
| CAS Number | 83066-88-0 | |
| Molecular weight (g/mol) | 327.258 | |
| SMILES | C[C@H](C(=O)O)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F | |
| Chemical Function | Flavouring and nutrient; Fragrance | |
| GHS classification | H315; H319; H335; H412 | |
Substance information
| Substance Name | - | |
|---|---|---|
| CAS Number | 83066-88-0 | |
| SMILES | C[C@H](C(=O)O)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F | |
| Chemical Function | Flavouring and nutrient; Fragrance | |
| GHS classification | H315; H319; H335; H412 | |
| GHS descriptions | H315: Causes skin irritation [Warning Skin corrosion/irritation]; H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335: May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]; H412: Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (LOW reliability) | |
| Carcinogenicity | Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 681.58 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 (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 | High (Class III) | |
| Hepatotoxicity | Toxic (MODERATE reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 2.31 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 2.63 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 6.82 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 1.11 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.0576 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.5241 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.4037 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (GOOD reliability) | |
| Earthworm Toxicity | -0.359 (LOW reliability) | |
| Zebrafish embryo AC50 | 875.9 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | 3.18 (EXPERIMENTAL value) | |
|---|---|---|
| Water solubility | 2.67 mg/L (LOW reliability) | |
| Vapour Pressure | -10.4361 (LOW reliability) | |
| Melting Point | 158.2 °C (LOW reliability) | |
| Hydrolysis | 1.195 (LOW reliability) | |
| Henry's Law | -8.1098 log atm-m3/mole (LOW reliability) | |
| KOA model | 10.0243 log units (LOW reliability) | |
| KOC model | 2.8597 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 635.9328204050574 | |
|---|---|---|
| NumHAcceptors | 4.0 | |
| NumHDonors | 1.0 | |
| FractionCSP3 | 0.2 | |
| NumHeteroatoms | 8.0 | |
| NumRotatableBonds | 5.0 | |
| TPSA | 68.65 | |
| MolLogP | 3.744600000000002 | |
| MolWt | 327.258 | |
| ExactMolWt | 327.071842524 | |
| HeavyAtomCount | 23.0 | |
| HeavyAtomMolWt | 315.1619999999999 | |
| NumAromaticRings | 2.0 | |
KRICT