OpenMRA DB
Summary
| Substance name | 2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide | |
|---|---|---|
| CAS Number | 147732-57-8 | |
| Molecular weight (g/mol) | 445.6440000000001 | |
| SMILES | CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O | |
| Chemical Function | Humectant; Softener and conditioner | |
| GHS classification | - | |
Substance information
| Substance Name | 2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide | |
|---|---|---|
| CAS Number | 147732-57-8 | |
| SMILES | CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O | |
| Chemical Function | Humectant; Softener and conditioner | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (MODERATE reliability) | |
| Carcinogenicity | Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 1573.74 mg/kg (GOOD reliability) | |
| Skin Sensitization | Sensitizer (MODERATE reliability) | |
| Skin Irritation | NON-Sensitizer (MODERATE reliability) | |
| Eye Irritation | NOT IRRITANT (MODERATE 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 (MODERATE reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | Low (Class I) | |
| Hepatotoxicity | Toxic (LOW reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 0.8371 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 0.007 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 0.2728 mg/L (MODERATE reliability) | |
| Algae Acute (EC50) Toxicity | 1.45 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.034 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.1166 mg/L (MODERATE reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.1819 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (GOOD reliability) | |
| Earthworm Toxicity | -1.175 (LOW reliability) | |
| Zebrafish embryo AC50 | 63.08 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 8.04 (LOW reliability) | |
|---|---|---|
| Water solubility | 64.25 mg/L (LOW reliability) | |
| Vapour Pressure | -10.7807 (LOW reliability) | |
| Melting Point | 173.85 °C (LOW reliability) | |
| Hydrolysis | 0.535 (LOW reliability) | |
| Henry's Law | -7.5445 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.4274 log units (LOW reliability) | |
| KOC model | 4.0054 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 630.5070861331338 | |
|---|---|---|
| NumHAcceptors | 3.0 | |
| NumHDonors | 3.0 | |
| FractionCSP3 | 0.6296296296296297 | |
| NumHeteroatoms | 5.0 | |
| NumRotatableBonds | 19.0 | |
| TPSA | 86.63000000000001 | |
| MolLogP | 6.541600000000007 | |
| MolWt | 445.6440000000001 | |
| ExactMolWt | 445.3192088559999 | |
| HeavyAtomCount | 32.0 | |
| HeavyAtomMolWt | 402.3000000000002 | |
| NumAromaticRings | 1.0 | |
KRICT