OpenMRA DB
Summary
| Substance name | 1-(ethoxymethyl)-2-methoxybenzene | |
|---|---|---|
| CAS Number | 21593-77-1 | |
| Molecular weight (g/mol) | 161.226 | |
| SMILES | C=CCSC[C@@H](C(=O)O)N | |
| Chemical Function | Bleaching agent; Flavouring and nutrient | |
| GHS classification | H317 | |
Substance information
| Substance Name | 1-(ethoxymethyl)-2-methoxybenzene | |
|---|---|---|
| CAS Number | 21593-77-1 | |
| SMILES | C=CCSC[C@@H](C(=O)O)N | |
| Chemical Function | Bleaching agent; Flavouring and nutrient | |
| GHS classification | H317 | |
| GHS descriptions | H317: May cause an allergic skin reaction [Warning Sensitization, Skin] | |
Human Toxicity
| Mutagenicity (Ames test) | Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (GOOD reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 6827.78 mg/kg (MODERATE reliability) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (MODERATE reliability) | |
| Estrogen Receptor-mediated effect | Possible NON-active (MODERATE reliability) | |
| Androgen Receptor-mediated effect | NON-active (MODERATE 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 | High (Class III) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 38.82 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 256.45 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 121.52 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 31.54 mg/L (MODERATE reliability) | |
| Fish Chronic (NOEC) Toxicity | 2 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 8.69 mg/L (GOOD reliability) | |
| Algae Chronic (NOEC) Toxicity | 2.27 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | 0.494 (LOW reliability) | |
| Zebrafish embryo AC50 | 1091.66 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -2.06 (MODERATE reliability) | |
|---|---|---|
| Water solubility | 7467.77 mg/L (MODERATE reliability) | |
| Vapour Pressure | -7.6459 (LOW reliability) | |
| Melting Point | 105.46 °C (LOW reliability) | |
| Hydrolysis | 1.539 (LOW reliability) | |
| Henry's Law | -7.3572 log atm-m3/mole (LOW reliability) | |
| KOA model | 7.8485 log units (LOW reliability) | |
| KOC model | 1.4319 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 111.2067178682556 | |
|---|---|---|
| NumHAcceptors | 3.0 | |
| NumHDonors | 2.0 | |
| FractionCSP3 | 0.5 | |
| NumHeteroatoms | 4.0 | |
| NumRotatableBonds | 5.0 | |
| TPSA | 63.31999999999999 | |
| MolLogP | 0.3174999999999999 | |
| MolWt | 161.226 | |
| ExactMolWt | 161.051049592 | |
| HeavyAtomCount | 10.0 | |
| HeavyAtomMolWt | 150.138 | |
| NumAromaticRings | 0.0 | |
KRICT