OpenMRA DB
Summary
| Substance name | 3,5-dibromo-4-hydroxybenzonitrile | |
|---|---|---|
| CAS Number | 87573-01-1 | |
| Molecular weight (g/mol) | 283.305 | |
| SMILES | CC(=O)N[C@@H](CSC(=O)C1=CC=CC=C1O)C(=O)O | |
| Chemical Function | Antioxidant; Softener and conditioner | |
| GHS classification | - | |
Substance information
| Substance Name | 3,5-dibromo-4-hydroxybenzonitrile | |
|---|---|---|
| CAS Number | 87573-01-1 | |
| SMILES | CC(=O)N[C@@H](CSC(=O)C1=CC=CC=C1O)C(=O)O | |
| Chemical Function | Antioxidant; Softener and conditioner | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (LOW reliability) | |
| Carcinogenicity | Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 588.97 mg/kg (LOW reliability) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (LOW reliability) | |
| Estrogen Receptor-mediated effect | Possible NON-active (MODERATE reliability) | |
| Androgen Receptor-mediated effect | NON-active (LOW reliability) | |
| Thyroid Receptor Alpha effect | Inactive (GOOD reliability) | |
| Thyroid Receptor Beta effect | Inactive (GOOD reliability) | |
| GlucocorticoidReceptor | Inactive (MODERATE reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (LOW reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | Low (Class I) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 3.54 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 19.67 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 179.76 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 3.48 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.1699 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 3.18 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.7396 mg/L (LOW reliability) | |
| Bee acute toxicity | Strong toxicity (lower than 1 ?g/bee) (LOW reliability) | |
| Earthworm Toxicity | 0.571 (LOW reliability) | |
| Zebrafish embryo AC50 | 4065.34 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 3.42 (LOW reliability) | |
|---|---|---|
| Water solubility | 751.52 mg/L (MODERATE reliability) | |
| Vapour Pressure | -9.0738 (LOW reliability) | |
| Melting Point | 190.04 °C (LOW reliability) | |
| Hydrolysis | 0.742 (LOW reliability) | |
| Henry's Law | -10.7676 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.2482 log units (LOW reliability) | |
| KOC model | 1.9683 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 476.5666070525692 | |
|---|---|---|
| NumHAcceptors | 5.0 | |
| NumHDonors | 3.0 | |
| FractionCSP3 | 0.25 | |
| NumHeteroatoms | 7.0 | |
| NumRotatableBonds | 5.0 | |
| TPSA | 103.7 | |
| MolLogP | 0.8549 | |
| MolWt | 283.305 | |
| ExactMolWt | 283.051443516 | |
| HeavyAtomCount | 19.0 | |
| HeavyAtomMolWt | 270.201 | |
| NumAromaticRings | 1.0 | |
KRICT