OpenMRA DB
Summary
| Substance name | (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal | |
|---|---|---|
| CAS Number | 1113-60-6 | |
| Molecular weight (g/mol) | 104.061 | |
| SMILES | C(C(=O)C(=O)O)O | |
| Chemical Function | Flavouring and nutrient | |
| GHS classification | H302; H314 | |
Substance information
| Substance Name | (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal | |
|---|---|---|
| CAS Number | 1113-60-6 | |
| SMILES | C(C(=O)C(=O)O)O | |
| Chemical Function | Flavouring and nutrient | |
| GHS classification | H302; H314 | |
| GHS descriptions | H302: Harmful if swallowed [Warning Acute toxicity, oral]; H314: Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (GOOD reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (GOOD reliability) | |
| Carcinogenicity | Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 4009.48 mg/kg (GOOD reliability) | |
| Skin Sensitization | Sensitizer (MODERATE reliability) | |
| Skin Irritation | NON-Sensitizer (MODERATE reliability) | |
| Eye Irritation | IRRITANT (GOOD 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 | INA (GOOD reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | Low (Class I) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 18 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 732.19 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 1949.82 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 14.67 mg/L (GOOD reliability) | |
| Fish Chronic (NOEC) Toxicity | 10.39 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 5.31 mg/L (MODERATE reliability) | |
| Algae Chronic (NOEC) Toxicity | 6.09 mg/L (GOOD reliability) | |
| Bee acute toxicity | Moderate toxicity (between 1 and 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -0.585 (LOW reliability) | |
| Zebrafish embryo AC50 | 1817.5 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 0.34 (MODERATE reliability) | |
|---|---|---|
| Water solubility | 537688.93 mg/L (GOOD reliability) | |
| Vapour Pressure | -5.7646 (LOW reliability) | |
| Melting Point | 96.99 °C (LOW reliability) | |
| Hydrolysis | -0.046 (LOW reliability) | |
| Henry's Law | -8.1524 log atm-m3/mole (LOW reliability) | |
| KOA model | 6.8621 log units (LOW reliability) | |
| KOC model | 0.6397 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 88.2114326716684 | |
|---|---|---|
| NumHAcceptors | 3.0 | |
| NumHDonors | 2.0 | |
| FractionCSP3 | 0.3333333333333333 | |
| NumHeteroatoms | 4.0 | |
| NumRotatableBonds | 2.0 | |
| TPSA | 74.60000000000001 | |
| MolLogP | -1.3676 | |
| MolWt | 104.061 | |
| ExactMolWt | 104.010958608 | |
| HeavyAtomCount | 7.0 | |
| HeavyAtomMolWt | 100.029 | |
| NumAromaticRings | 0.0 | |
KRICT