OpenMRA DB
Summary
| Substance name | - | |
|---|---|---|
| CAS Number | 90134-59-1 | |
| Molecular weight (g/mol) | 321.735 | |
| SMILES | C[C@H](C(=O)O)N(C1=CC(=C(C=C1)F)Cl)C(=O)C2=CC=CC=C2 | |
| Chemical Function | None | |
| GHS classification | - | |
Substance information
| Substance Name | - | |
|---|---|---|
| CAS Number | 90134-59-1 | |
| SMILES | C[C@H](C(=O)O)N(C1=CC(=C(C=C1)F)Cl)C(=O)C2=CC=CC=C2 | |
| Chemical Function | None | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | Mutagenic (GOOD reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (GOOD reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 1832.53 mg/kg (GOOD reliability) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (MODERATE 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 | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 1.45 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 1.32 mg/L (GOOD reliability) | |
| Daphnia Magna LC50 48h (EPA) | 0.8575 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 0.2126 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.0501 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.3392 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.441 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (GOOD reliability) | |
| Earthworm Toxicity | -0.136 (LOW reliability) | |
| Zebrafish embryo AC50 | 1980.11 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | 2.9 (EXPERIMENTAL value) | |
|---|---|---|
| Water solubility | 8.65 mg/L (MODERATE reliability) | |
| Vapour Pressure | -11.627 (EXPERIMENTAL value) | |
| Melting Point | 163.26 °C (LOW reliability) | |
| Hydrolysis | 1.574 (LOW reliability) | |
| Henry's Law | -9.2889 log atm-m3/mole (LOW reliability) | |
| KOA model | 10.7223 log units (LOW reliability) | |
| KOC model | 3.1474 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 676.439427855885 | |
|---|---|---|
| NumHAcceptors | 2.0 | |
| NumHDonors | 1.0 | |
| FractionCSP3 | 0.125 | |
| NumHeteroatoms | 6.0 | |
| NumRotatableBonds | 4.0 | |
| TPSA | 57.61 | |
| MolLogP | 3.599000000000002 | |
| MolWt | 321.735 | |
| ExactMolWt | 321.056799176 | |
| HeavyAtomCount | 22.0 | |
| HeavyAtomMolWt | 308.6310000000001 | |
| NumAromaticRings | 2.0 | |
KRICT