OpenMRA DB
Summary
| Substance name | S-ethyl N-cyclohexyl-N-ethylcarbamothioate | |
|---|---|---|
| CAS Number | 55852-15-8 | |
| Molecular weight (g/mol) | 458.7280000000002 | |
| SMILES | CC(C)CCCCCCCCCCCCCCC(=O)NCCCN(C)C.CC(C(=O)O)O | |
| Chemical Function | Anti-static agent | |
| GHS classification | - | |
Substance information
| Substance Name | S-ethyl N-cyclohexyl-N-ethylcarbamothioate | |
|---|---|---|
| CAS Number | 55852-15-8 | |
| SMILES | CC(C)CCCCCCCCCCCCCCC(=O)NCCCN(C)C.CC(C(=O)O)O | |
| Chemical Function | Anti-static agent | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (LOW reliability) | |
| Carcinogenicity | Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 694.39 mg/kg (GOOD reliability) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (MODERATE 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 | Toxic (GOOD reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 1.51 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 1.44 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 3.75 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 0.3267 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.0362 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.5483 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.1924 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (GOOD reliability) | |
| Earthworm Toxicity | -1.318 (LOW reliability) | |
| Zebrafish embryo AC50 | 478.79 ug/L (GOOD reliability) | |
Physical-Chemical Property
| LogP model | 3.9 (MODERATE reliability) | |
|---|---|---|
| Water solubility | 7.58 mg/L (LOW reliability) | |
| Vapour Pressure | -11.7462 (LOW reliability) | |
| Melting Point | 189.06 °C (LOW reliability) | |
| Hydrolysis | 2.251 (LOW reliability) | |
| Henry's Law | -9.2368 log atm-m3/mole (LOW reliability) | |
| KOA model | 11.3198 log units (LOW reliability) | |
| KOC model | 3.5302 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 398.2613730712553 | |
|---|---|---|
| NumHAcceptors | 4.0 | |
| NumHDonors | 3.0 | |
| FractionCSP3 | 0.9230769230769231 | |
| NumHeteroatoms | 6.0 | |
| NumRotatableBonds | 20.0 | |
| TPSA | 89.87 | |
| MolLogP | 5.623500000000005 | |
| MolWt | 458.7280000000002 | |
| ExactMolWt | 458.4083582079999 | |
| HeavyAtomCount | 32.0 | |
| HeavyAtomMolWt | 404.2960000000002 | |
| NumAromaticRings | 0.0 | |
KRICT