OpenMRA DB
Summary
| Substance name | 3-(diethylamino)phenol | |
|---|---|---|
| CAS Number | 128621-72-7 | |
| Molecular weight (g/mol) | 384.141 | |
| SMILES | CC1=NN(C(=O)N1C(F)F)C2=C(C=C(C(=C2)CC(C(=O)O)Cl)Cl)F | |
| Chemical Function | Biocide | |
| GHS classification | - | |
Substance information
| Substance Name | 3-(diethylamino)phenol | |
|---|---|---|
| CAS Number | 128621-72-7 | |
| SMILES | CC1=NN(C(=O)N1C(F)F)C2=C(C=C(C(=C2)CC(C(=O)O)Cl)Cl)F | |
| Chemical Function | Biocide | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | Mutagenic (LOW reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (LOW reliability) | |
| Carcinogenicity | Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 2848.05 mg/kg (MODERATE reliability) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (LOW reliability) | |
| Estrogen Receptor-mediated effect | NON-active (MODERATE reliability) | |
| Androgen Receptor-mediated effect | NON-active (MODERATE reliability) | |
| Thyroid Receptor Alpha effect | Inactive (MODERATE reliability) | |
| Thyroid Receptor Beta effect | Inactive (MODERATE reliability) | |
| GlucocorticoidReceptor | Inactive (MODERATE reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (MODERATE reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | NON-Toxic (LOW reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 2.22 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 12.02 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 2.88 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 1.05 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.0681 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.3375 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.3275 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (LOW reliability) | |
| Earthworm Toxicity | 0.431 (LOW reliability) | |
| Zebrafish embryo AC50 | 488.11 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | 3.48 (MODERATE reliability) | |
|---|---|---|
| Water solubility | 15.98 mg/L (LOW reliability) | |
| Vapour Pressure | -11.8355 (LOW reliability) | |
| Melting Point | 223.69 °C (LOW reliability) | |
| Hydrolysis | 0.398 (LOW reliability) | |
| Henry's Law | -10.1834 log atm-m3/mole (LOW reliability) | |
| KOA model | 11.2013 log units (LOW reliability) | |
| KOC model | 2.9637 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 805.2943484591929 | |
|---|---|---|
| NumHAcceptors | 5.0 | |
| NumHDonors | 1.0 | |
| FractionCSP3 | 0.3076923076923077 | |
| NumHeteroatoms | 11.0 | |
| NumRotatableBonds | 5.0 | |
| TPSA | 77.12 | |
| MolLogP | 2.76452 | |
| MolWt | 384.141 | |
| ExactMolWt | 383.0051311999999 | |
| HeavyAtomCount | 24.0 | |
| HeavyAtomMolWt | 374.061 | |
| NumAromaticRings | 2.0 | |
KRICT