OpenMRA DB
Summary
| Substance name | (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal | |
|---|---|---|
| CAS Number | 107-96-0 | |
| Molecular weight (g/mol) | 106.146 | |
| SMILES | C(CS)C(=O)O | |
| Chemical Function | Depilatory (EPA); Flavouring and nutrient; Hair waving or straightening (EPA); Reducing agent | |
| GHS classification | H290; H301; H311; H314; H318; H332 | |
Substance information
| Substance Name | (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal | |
|---|---|---|
| CAS Number | 107-96-0 | |
| SMILES | C(CS)C(=O)O | |
| Chemical Function | Depilatory (EPA); Flavouring and nutrient; Hair waving or straightening (EPA); Reducing agent | |
| GHS classification | H290; H301; H311; H314; H318; H332 | |
| GHS descriptions | H290: May be corrosive to metals [Warning Corrosive to Metals]; H301: Toxic if swallowed [Danger Acute toxicity, oral]; H311: Toxic in contact with skin [Danger 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]; H332: Harmful if inhaled [Warning Acute toxicity, inhalation] | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (LOW reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 999.21 mg/kg (MODERATE reliability) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (MODERATE reliability) | |
| Eye Irritation | IRRITANT (MODERATE 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 | HSE (LOW reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | Low (Class I) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 21 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 172.74 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 0.3813 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 2.63 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 23.69 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.9033 mg/L (MODERATE reliability) | |
| Algae Chronic (NOEC) Toxicity | 2.74 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (LOW reliability) | |
| Earthworm Toxicity | -1.717 (LOW reliability) | |
| Zebrafish embryo AC50 | 3085.97 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 0.43 (EXPERIMENTAL value) | |
|---|---|---|
| Water solubility | 222040.2 mg/L (MODERATE reliability) | |
| Vapour Pressure | -5.329 (LOW reliability) | |
| Melting Point | 18 °C (EXPERIMENTAL value) | |
| Hydrolysis | -0.399 (LOW reliability) | |
| Henry's Law | -8.1323 log atm-m3/mole (LOW reliability) | |
| KOA model | 4.2147 log units (LOW reliability) | |
| KOC model | 1.1612 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 44.0 | |
|---|---|---|
| NumHAcceptors | 2.0 | |
| NumHDonors | 2.0 | |
| FractionCSP3 | 0.6666666666666666 | |
| NumHeteroatoms | 3.0 | |
| NumRotatableBonds | 2.0 | |
| TPSA | 37.3 | |
| MolLogP | 0.3909 | |
| MolWt | 106.146 | |
| ExactMolWt | 106.008850432 | |
| HeavyAtomCount | 6.0 | |
| HeavyAtomMolWt | 100.098 | |
| NumAromaticRings | 0.0 | |
KRICT