OpenMRA DB
Summary
| Substance name | ethyl (Z)-3-methylsulfanylprop-2-enoate | |
|---|---|---|
| CAS Number | 21539-71-9 | |
| Molecular weight (g/mol) | 313.482 | |
| SMILES | CCCCCCCCCCCCCC(=O)N(C)CCC(=O)O | |
| Chemical Function | Emulsifier; Softener and conditioner; Surfactant (surface active agent) | |
| GHS classification | - | |
Substance information
| Substance Name | ethyl (Z)-3-methylsulfanylprop-2-enoate | |
|---|---|---|
| CAS Number | 21539-71-9 | |
| SMILES | CCCCCCCCCCCCCC(=O)N(C)CCC(=O)O | |
| Chemical Function | Emulsifier; Softener and conditioner; Surfactant (surface active agent) | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (GOOD reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (GOOD reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | N/A | |
| 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 | High (Class III) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 0.6942 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 0.8147 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 0.4289 mg/L (MODERATE reliability) | |
| Algae Acute (EC50) Toxicity | 0.0956 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.0583 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.176 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.0973 mg/L (LOW reliability) | |
| Bee acute toxicity | Moderate toxicity (between 1 and 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -1.521 (LOW reliability) | |
| Zebrafish embryo AC50 | 237.11 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | 5.15 (MODERATE reliability) | |
|---|---|---|
| Water solubility | 13.89 mg/L (LOW reliability) | |
| Vapour Pressure | -11.6191 (LOW reliability) | |
| Melting Point | 93.6 °C (LOW reliability) | |
| Hydrolysis | -0.337 (LOW reliability) | |
| Henry's Law | -8.1181 log atm-m3/mole (LOW reliability) | |
| KOA model | 10.8091 log units (LOW reliability) | |
| KOC model | 3.7863 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 273.7628977173991 | |
|---|---|---|
| NumHAcceptors | 2.0 | |
| NumHDonors | 1.0 | |
| FractionCSP3 | 0.8888888888888888 | |
| NumHeteroatoms | 4.0 | |
| NumRotatableBonds | 15.0 | |
| TPSA | 57.61 | |
| MolLogP | 4.620600000000003 | |
| MolWt | 313.482 | |
| ExactMolWt | 313.26169398 | |
| HeavyAtomCount | 22.0 | |
| HeavyAtomMolWt | 278.202 | |
| NumAromaticRings | 0.0 | |
KRICT