OpenMRA DB
Summary
| Substance name | 1-(4-methoxyphenyl)propan-2-one | |
|---|---|---|
| CAS Number | 26473-47-2 | |
| Molecular weight (g/mol) | 120.173 | |
| SMILES | CC(CS)C(=O)O | |
| Chemical Function | Flavouring and nutrient | |
| GHS classification | H315; H319 | |
Substance information
| Substance Name | 1-(4-methoxyphenyl)propan-2-one | |
|---|---|---|
| CAS Number | 26473-47-2 | |
| SMILES | CC(CS)C(=O)O | |
| Chemical Function | Flavouring and nutrient | |
| GHS classification | H315; H319 | |
| GHS descriptions | H315: Causes skin irritation [Warning Skin corrosion/irritation]; H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation] | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (LOW reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 919.84 mg/kg (MODERATE reliability) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (MODERATE 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 (GOOD reliability) | |
| Thyroid Receptor Beta effect | Inactive (GOOD reliability) | |
| 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 | 19.07 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 90.68 mg/L (MODERATE reliability) | |
| Daphnia Magna LC50 48h (EPA) | 0.2475 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 17.4 mg/L (MODERATE reliability) | |
| Fish Chronic (NOEC) Toxicity | 8.17 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.856 mg/L (MODERATE reliability) | |
| Algae Chronic (NOEC) Toxicity | 8.15 mg/L (LOW reliability) | |
| Bee acute toxicity | Moderate toxicity (between 1 and 100 ?g/bee) (LOW reliability) | |
| Earthworm Toxicity | -1.143 (LOW reliability) | |
| Zebrafish embryo AC50 | 2444.42 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 0.94 (GOOD reliability) | |
|---|---|---|
| Water solubility | 168708.33 mg/L (GOOD reliability) | |
| Vapour Pressure | -5.6341 (LOW reliability) | |
| Melting Point | 76.53 °C (LOW reliability) | |
| Hydrolysis | -0.081 (LOW reliability) | |
| Henry's Law | -7.8957 log atm-m3/mole (LOW reliability) | |
| KOA model | 4.3403 log units (LOW reliability) | |
| KOC model | 1.3858 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 62.43856189774725 | |
|---|---|---|
| NumHAcceptors | 2.0 | |
| NumHDonors | 2.0 | |
| FractionCSP3 | 0.75 | |
| NumHeteroatoms | 3.0 | |
| NumRotatableBonds | 2.0 | |
| TPSA | 37.3 | |
| MolLogP | 0.6369 | |
| MolWt | 120.173 | |
| ExactMolWt | 120.024500496 | |
| HeavyAtomCount | 7.0 | |
| HeavyAtomMolWt | 112.109 | |
| NumAromaticRings | 0.0 | |
KRICT