OpenMRA DB
Summary
| Substance name | 3-amino-2,6-dimethylphenol | |
|---|---|---|
| CAS Number | 120-36-5 | |
| Molecular weight (g/mol) | 235.066 | |
| SMILES | CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl | |
| Chemical Function | Biocide; Degradant/impurity (EPA) | |
| GHS classification | H302; H312; H315; H318 | |
Substance information
| Substance Name | 3-amino-2,6-dimethylphenol | |
|---|---|---|
| CAS Number | 120-36-5 | |
| SMILES | CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl | |
| Chemical Function | Biocide; Degradant/impurity (EPA) | |
| GHS classification | H302; H312; H315; H318 | |
| GHS descriptions | H302: Harmful if swallowed [Warning Acute toxicity, oral]; H312: Harmful in contact with skin [Warning Acute toxicity, dermal]; H315: Causes skin irritation [Warning Skin corrosion/irritation]; H318: Causes serious eye damage [Danger Serious eye damage/eye irritation] | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (EXPERIMENTAL value) | |
|---|---|---|
| Developmental Toxicity | Toxicant (GOOD reliability) | |
| Carcinogenicity | NON-Carcinogen (GOOD reliability) | |
| Acute Toxicity (LD50) | 347.72 mg/Kg (EXPERIMENTAL value) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (MODERATE reliability) | |
| Estrogen Receptor-mediated effect | NON-active (EXPERIMENTAL value) | |
| Androgen Receptor-mediated effect | NON-active (EXPERIMENTAL value) | |
| Thyroid Receptor Alpha effect | Inactive (EXPERIMENTAL value) | |
| Thyroid Receptor Beta effect | Inactive (EXPERIMENTAL value) | |
| GlucocorticoidReceptor | Inactive (EXPERIMENTAL value) | |
| Thyroperoxidase Inhibitory Activity | INA (EXPERIMENTAL value) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 2.09 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 6.97 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 3.18 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 1.07 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.3441 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.3886 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.396 mg/L (MODERATE reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (EXPERIMENTAL value) | |
| Earthworm Toxicity | -0.455 (LOW reliability) | |
| Zebrafish embryo AC50 | 224.53 ug/L (EXPERIMENTAL value) | |
Physical-Chemical Property
| LogP model | 3.03 (GOOD reliability) | |
|---|---|---|
| Water solubility | 590.47 mg/L (EXPERIMENTAL value) | |
| Vapour Pressure | -10.006 (EXPERIMENTAL value) | |
| Melting Point | 117.75 °C (EXPERIMENTAL value) | |
| Hydrolysis | 0.783 (LOW reliability) | |
| Henry's Law | -8.5188 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.1961 log units (LOW reliability) | |
| KOC model | 2.23 log(L/Kg) (EXPERIMENTAL value) | |
Computed Properties
| BertzCT | 333.8915889016995 | |
|---|---|---|
| NumHAcceptors | 2.0 | |
| NumHDonors | 1.0 | |
| FractionCSP3 | 0.2222222222222222 | |
| NumHeteroatoms | 5.0 | |
| NumRotatableBonds | 3.0 | |
| TPSA | 46.53 | |
| MolLogP | 2.845300000000001 | |
| MolWt | 235.066 | |
| ExactMolWt | 233.985049476 | |
| HeavyAtomCount | 14.0 | |
| HeavyAtomMolWt | 227.002 | |
| NumAromaticRings | 1.0 | |
KRICT