OpenMRA DB
Summary
| Substance name | - | |
|---|---|---|
| CAS Number | 57105-50-7 | |
| Molecular weight (g/mol) | 322.364 | |
| SMILES | C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CC2=CNC3=CC=CC=C32 | |
| Chemical Function | Softener and conditioner | |
| GHS classification | - | |
Substance information
| Substance Name | - | |
|---|---|---|
| CAS Number | 57105-50-7 | |
| SMILES | C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CC2=CNC3=CC=CC=C32 | |
| Chemical Function | Softener and conditioner | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (GOOD reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (GOOD reliability) | |
| Carcinogenicity | Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 1049.93 mg/kg (LOW reliability) | |
| Skin Sensitization | Sensitizer (MODERATE reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | IRRITANT (LOW 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 (MODERATE reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (MODERATE reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Toxic (LOW reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 2.97 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 1.63 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 1.69 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 12.27 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.2164 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 7.14 mg/L (MODERATE reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.2697 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (GOOD reliability) | |
| Earthworm Toxicity | -0.91 (LOW reliability) | |
| Zebrafish embryo AC50 | 1569.52 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 2.65 (LOW reliability) | |
|---|---|---|
| Water solubility | 159.67 mg/L (MODERATE reliability) | |
| Vapour Pressure | -13.4906 (LOW reliability) | |
| Melting Point | 212.11 °C (MODERATE reliability) | |
| Hydrolysis | 0.17 (LOW reliability) | |
| Henry's Law | -9.1593 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.3434 log units (LOW reliability) | |
| KOC model | 3.4719 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 832.6155185728426 | |
|---|---|---|
| NumHAcceptors | 2.0 | |
| NumHDonors | 3.0 | |
| FractionCSP3 | 0.1578947368421053 | |
| NumHeteroatoms | 5.0 | |
| NumRotatableBonds | 6.0 | |
| TPSA | 82.19 | |
| MolLogP | 2.522500000000001 | |
| MolWt | 322.364 | |
| ExactMolWt | 322.131742436 | |
| HeavyAtomCount | 24.0 | |
| HeavyAtomMolWt | 304.2200000000001 | |
| NumAromaticRings | 3.0 | |
KRICT