OpenMRA DB
Summary
| Substance name | N-[4-[2-(hydroxyamino)-2-oxoethyl]phenyl]-3,4-dimethoxybenzamide | |
|---|---|---|
| CAS Number | 324755-72-8 | |
| Molecular weight (g/mol) | 464.6510000000002 | |
| SMILES | CCCCCCCCCCCCCCCC(=O)NCCC(=O)N[C@@H](CC1=CN=CN1)C(=O)O | |
| Chemical Function | Softener and conditioner | |
| GHS classification | - | |
Substance information
| Substance Name | N-[4-[2-(hydroxyamino)-2-oxoethyl]phenyl]-3,4-dimethoxybenzamide | |
|---|---|---|
| CAS Number | 324755-72-8 | |
| SMILES | CCCCCCCCCCCCCCCC(=O)NCCC(=O)N[C@@H](CC1=CN=CN1)C(=O)O | |
| Chemical Function | Softener and conditioner | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (LOW reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 2871.67 mg/kg (GOOD reliability) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | IRRITANT (MODERATE reliability) | |
| Estrogen Receptor-mediated effect | NON-active (GOOD reliability) | |
| Androgen Receptor-mediated effect | NON-active (MODERATE 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 (MODERATE reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 1.46 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 0.3511 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 0.3498 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 1.24 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.0552 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 2.94 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.3 mg/L (LOW reliability) | |
| Bee acute toxicity | N/A | |
| Earthworm Toxicity | -2.733 (LOW reliability) | |
| Zebrafish embryo AC50 | 64.81 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 5.01 (LOW reliability) | |
|---|---|---|
| Water solubility | 2.42 mg/L (LOW reliability) | |
| Vapour Pressure | -13.2364 (LOW reliability) | |
| Melting Point | 239.78 °C (LOW reliability) | |
| Hydrolysis | -1.034 (LOW reliability) | |
| Henry's Law | -9.9324 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.4792 log units (LOW reliability) | |
| KOC model | 4.3022 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 614.4733175424522 | |
|---|---|---|
| NumHAcceptors | 4.0 | |
| NumHDonors | 4.0 | |
| FractionCSP3 | 0.76 | |
| NumHeteroatoms | 8.0 | |
| NumRotatableBonds | 21.0 | |
| TPSA | 124.18 | |
| MolLogP | 4.509200000000002 | |
| MolWt | 464.6510000000002 | |
| ExactMolWt | 464.336255888 | |
| HeavyAtomCount | 33.0 | |
| HeavyAtomMolWt | 420.2990000000002 | |
| NumAromaticRings | 1.0 | |
KRICT