OpenMRA DB
Summary
| Substance name | - | |
|---|---|---|
| CAS Number | 122008-78-0 | |
| Molecular weight (g/mol) | 301.273 | |
| SMILES | C[C@H](C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)C#N)F | |
| Chemical Function | None | |
| GHS classification | H302; H400 | |
Substance information
| Substance Name | - | |
|---|---|---|
| CAS Number | 122008-78-0 | |
| SMILES | C[C@H](C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)C#N)F | |
| Chemical Function | None | |
| GHS classification | H302; H400 | |
| GHS descriptions | H302: Harmful if swallowed [Warning Acute toxicity, oral]; H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (GOOD reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (LOW reliability) | |
| Carcinogenicity | Carcinogen (MODERATE reliability) | |
| Acute Toxicity (LD50) | 658.33 mg/kg (GOOD reliability) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (LOW 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 | High (Class III) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 2.23 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 3.11 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 0.105 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 1.06 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.0871 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.4847 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.31 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -1.742 (LOW reliability) | |
| Zebrafish embryo AC50 | 1450.68 ug/L (GOOD reliability) | |
Physical-Chemical Property
| LogP model | 3.55 (MODERATE reliability) | |
|---|---|---|
| Water solubility | 4.03 mg/L (LOW reliability) | |
| Vapour Pressure | -11.5133 (LOW reliability) | |
| Melting Point | 179.04 °C (LOW reliability) | |
| Hydrolysis | 0.777 (LOW reliability) | |
| Henry's Law | -9.4663 log atm-m3/mole (LOW reliability) | |
| KOA model | 10.8466 log units (LOW reliability) | |
| KOC model | 3.4236 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 695.8084364127332 | |
|---|---|---|
| NumHAcceptors | 4.0 | |
| NumHDonors | 1.0 | |
| FractionCSP3 | 0.125 | |
| NumHeteroatoms | 6.0 | |
| NumRotatableBonds | 5.0 | |
| TPSA | 79.55000000000001 | |
| MolLogP | 3.341580000000002 | |
| MolWt | 301.273 | |
| ExactMolWt | 301.075036084 | |
| HeavyAtomCount | 22.0 | |
| HeavyAtomMolWt | 289.177 | |
| NumAromaticRings | 2.0 | |
KRICT