OpenMRA DB
Summary
| Substance name | - | |
|---|---|---|
| CAS Number | 69806-34-4 | |
| Molecular weight (g/mol) | 361.703 | |
| SMILES | CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl | |
| Chemical Function | Flavouring and nutrient | |
| GHS classification | H302; H318; H412 | |
Substance information
| Substance Name | - | |
|---|---|---|
| CAS Number | 69806-34-4 | |
| SMILES | CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl | |
| Chemical Function | Flavouring and nutrient | |
| GHS classification | H302; H318; H412 | |
| GHS descriptions | H302: Harmful if swallowed [Warning Acute toxicity, oral]; H318: Causes serious eye damage [Danger Serious eye damage/eye 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 | Toxicant (LOW reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 704.74 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 (GOOD reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 1.75 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 0.9984 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 3.34 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 0.3227 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.0326 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.4837 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.2638 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (EXPERIMENTAL value) | |
| Earthworm Toxicity | -0.684 (LOW reliability) | |
| Zebrafish embryo AC50 | 399.16 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | 4.22 (MODERATE reliability) | |
|---|---|---|
| Water solubility | 43.39 mg/L (EXPERIMENTAL value) | |
| Vapour Pressure | -10.883 (EXPERIMENTAL value) | |
| Melting Point | 107.5 °C (EXPERIMENTAL value) | |
| Hydrolysis | 1.273 (LOW reliability) | |
| Henry's Law | -8.0911 log atm-m3/mole (LOW reliability) | |
| KOA model | 10.6127 log units (LOW reliability) | |
| KOC model | 2.8764 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 695.8084364127332 | |
|---|---|---|
| NumHAcceptors | 4.0 | |
| NumHDonors | 1.0 | |
| FractionCSP3 | 0.2 | |
| NumHeteroatoms | 9.0 | |
| NumRotatableBonds | 5.0 | |
| TPSA | 68.65 | |
| MolLogP | 4.398000000000001 | |
| MolWt | 361.703 | |
| ExactMolWt | 361.032870172 | |
| HeavyAtomCount | 24.0 | |
| HeavyAtomMolWt | 350.6149999999999 | |
| NumAromaticRings | 2.0 | |
KRICT