OpenMRA DB
Summary
| Substance name | N-(2-methylprop-2-enyl)-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline | |
|---|---|---|
| CAS Number | 94111-42-9 | |
| Molecular weight (g/mol) | 354.794 | |
| SMILES | C1=CC(=CC=C1C[C@@H](C(=O)NC(CC2=CN=CN2)C(=O)O)N)O.Cl | |
| Chemical Function | Antioxidant | |
| GHS classification | - | |
Substance information
| Substance Name | N-(2-methylprop-2-enyl)-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline | |
|---|---|---|
| CAS Number | 94111-42-9 | |
| SMILES | C1=CC(=CC=C1C[C@@H](C(=O)NC(CC2=CN=CN2)C(=O)O)N)O.Cl | |
| Chemical Function | Antioxidant | |
| 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) | N/A | |
| Skin Sensitization | Sensitizer (LOW 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 (GOOD reliability) | |
| Thyroperoxidase Inhibitory Activity | HSE (LOW reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Toxic (MODERATE reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 5.23 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 230.61 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 426.2 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 12.04 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.3079 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 14.14 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.6943 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (GOOD reliability) | |
| Earthworm Toxicity | -2.175 (LOW reliability) | |
| Zebrafish embryo AC50 | 9109.97 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -0.48 (LOW reliability) | |
|---|---|---|
| Water solubility | 3598.16 mg/L (MODERATE reliability) | |
| Vapour Pressure | -10.9491 (LOW reliability) | |
| Melting Point | 245.48 °C (LOW reliability) | |
| Hydrolysis | 0.122 (LOW reliability) | |
| Henry's Law | -10.817 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.4838 log units (LOW reliability) | |
| KOC model | 2.2855 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 625.187651034243 | |
|---|---|---|
| NumHAcceptors | 5.0 | |
| NumHDonors | 5.0 | |
| FractionCSP3 | 0.2666666666666667 | |
| NumHeteroatoms | 9.0 | |
| NumRotatableBonds | 7.0 | |
| TPSA | 141.33 | |
| MolLogP | 0.2189999999999998 | |
| MolWt | 354.794 | |
| ExactMolWt | 354.109482768 | |
| HeavyAtomCount | 24.0 | |
| HeavyAtomMolWt | 335.6419999999999 | |
| NumAromaticRings | 2.0 | |
KRICT