OpenMRA DB
Summary
| Substance name | 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate | |
|---|---|---|
| CAS Number | 79-31-2 | |
| Molecular weight (g/mol) | 88.10599999999998 | |
| SMILES | CC(C)C(=O)O | |
| Chemical Function | Flavouring and nutrient; Fragrance; No specific technical function; pH regulating agent | |
| GHS classification | H226; H302; H311; H312; H314; H318 | |
Substance information
| Substance Name | 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate | |
|---|---|---|
| CAS Number | 79-31-2 | |
| SMILES | CC(C)C(=O)O | |
| Chemical Function | Flavouring and nutrient; Fragrance; No specific technical function; pH regulating agent | |
| GHS classification | H226; H302; H311; H312; H314; H318 | |
| GHS descriptions | H226: Flammable liquid and vapor [Warning Flammable liquids]; H302: Harmful if swallowed [Warning Acute toxicity, oral]; H311: Toxic in contact with skin [Danger Acute toxicity, dermal]; H312: Harmful in contact with skin [Warning Acute toxicity, dermal]; H314: Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]; H318: Causes serious eye damage [Danger Serious eye damage/eye irritation] | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (GOOD reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (LOW reliability) | |
| Carcinogenicity | NON-Carcinogen (MODERATE reliability) | |
| Acute Toxicity (LD50) | 2093.34 mg/kg (GOOD reliability) | |
| Skin Sensitization | NON-Sensitizer (GOOD reliability) | |
| Skin Irritation | Sensitizer (LOW reliability) | |
| Eye Irritation | IRRITANT (LOW reliability) | |
| Estrogen Receptor-mediated effect | Possible NON-active (GOOD reliability) | |
| Androgen Receptor-mediated effect | NON-active (GOOD reliability) | |
| Thyroid Receptor Alpha effect | Inactive (EXPERIMENTAL value) | |
| Thyroid Receptor Beta effect | Inactive (EXPERIMENTAL value) | |
| GlucocorticoidReceptor | Inactive (GOOD reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (GOOD reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | Low (Class I) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 45.62 mg/L (GOOD reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 114.66 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 199.01 mg/L (MODERATE reliability) | |
| Algae Acute (EC50) Toxicity | 5.32 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 14.07 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 2.55 mg/L (MODERATE reliability) | |
| Algae Chronic (NOEC) Toxicity | 11.73 mg/L (MODERATE reliability) | |
| Bee acute toxicity | Moderate toxicity (between 1 and 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -0.921 (LOW reliability) | |
| Zebrafish embryo AC50 | 1660.51 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 0.94 (EXPERIMENTAL value) | |
|---|---|---|
| Water solubility | 167137.72 mg/L (EXPERIMENTAL value) | |
| Vapour Pressure | -2.8909 (GOOD reliability) | |
| Melting Point | -47 °C (EXPERIMENTAL value) | |
| Hydrolysis | -0.239 (LOW reliability) | |
| Henry's Law | -6.053 log atm-m3/mole (EXPERIMENTAL value) | |
| KOA model | 4.1005 log units (MODERATE reliability) | |
| KOC model | 1.1582 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 51.05865002596163 | |
|---|---|---|
| NumHAcceptors | 1.0 | |
| NumHDonors | 1.0 | |
| FractionCSP3 | 0.75 | |
| NumHeteroatoms | 2.0 | |
| NumRotatableBonds | 1.0 | |
| TPSA | 37.3 | |
| MolLogP | 0.727 | |
| MolWt | 88.10599999999998 | |
| ExactMolWt | 88.052429496 | |
| HeavyAtomCount | 6.0 | |
| HeavyAtomMolWt | 80.04199999999999 | |
| NumAromaticRings | 0.0 | |
KRICT