OpenMRA DB
Summary
| Substance name | ethyl 4-hydroxybenzoate | |
|---|---|---|
| CAS Number | 56-69-9 | |
| Molecular weight (g/mol) | 220.228 | |
| SMILES | C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N | |
| Chemical Function | Softener and conditioner | |
| GHS classification | H226; H301; H302; H319; H332 | |
Substance information
| Substance Name | ethyl 4-hydroxybenzoate | |
|---|---|---|
| CAS Number | 56-69-9 | |
| SMILES | C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N | |
| Chemical Function | Softener and conditioner | |
| GHS classification | H226; H301; H302; H319; H332 | |
| GHS descriptions | H226: Flammable liquid and vapor [Warning Flammable liquids]; H301: Toxic if swallowed [Danger Acute toxicity, oral]; H302: Harmful if swallowed [Warning Acute toxicity, oral]; H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H332: Harmful if inhaled [Warning Acute toxicity, inhalation] | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (EXPERIMENTAL value) | |
|---|---|---|
| Developmental Toxicity | Toxicant (GOOD reliability) | |
| Carcinogenicity | NON-Carcinogen (GOOD reliability) | |
| Acute Toxicity (LD50) | 241.52 mg/Kg (EXPERIMENTAL value) | |
| Skin Sensitization | Sensitizer (MODERATE reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (MODERATE 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 (MODERATE reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 3.35 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 38.44 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 140.34 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 3.44 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.1593 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 9.68 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.8178 mg/L (MODERATE reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -2.195 (LOW reliability) | |
| Zebrafish embryo AC50 | 6755.27 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -1.7 (LOW reliability) | |
|---|---|---|
| Water solubility | 371.09 mg/L (LOW reliability) | |
| Vapour Pressure | -11.6678 (LOW reliability) | |
| Melting Point | 227.09 °C (LOW reliability) | |
| Hydrolysis | 0.051 (LOW reliability) | |
| Henry's Law | -10.3972 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.3839 log units (LOW reliability) | |
| KOC model | 2.0622 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 513.8178740490716 | |
|---|---|---|
| NumHAcceptors | 3.0 | |
| NumHDonors | 4.0 | |
| FractionCSP3 | 0.1818181818181818 | |
| NumHeteroatoms | 5.0 | |
| NumRotatableBonds | 3.0 | |
| TPSA | 99.33999999999999 | |
| MolLogP | 0.8278999999999999 | |
| MolWt | 220.228 | |
| ExactMolWt | 220.084792244 | |
| HeavyAtomCount | 16.0 | |
| HeavyAtomMolWt | 208.132 | |
| NumAromaticRings | 2.0 | |
KRICT