OpenMRA DB
Summary
| Substance name | - | |
|---|---|---|
| CAS Number | 18696-55-4 | |
| Molecular weight (g/mol) | 372.5020000000001 | |
| SMILES | CCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)O | |
| Chemical Function | Emulsifier; Surfactant (surface active agent) | |
| GHS classification | - | |
Substance information
| Substance Name | - | |
|---|---|---|
| CAS Number | 18696-55-4 | |
| SMILES | CCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)O | |
| Chemical Function | Emulsifier; Surfactant (surface active agent) | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (GOOD reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (LOW reliability) | |
| Carcinogenicity | NON-Carcinogen (MODERATE reliability) | |
| Acute Toxicity (LD50) | 13647.67 mg/kg (GOOD reliability) | |
| Skin Sensitization | Sensitizer (GOOD reliability) | |
| Skin Irritation | NON-Sensitizer (GOOD reliability) | |
| Eye Irritation | IRRITANT (LOW 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 | Low (Class I) | |
| Hepatotoxicity | Toxic (LOW reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 0.7701 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 0.0659 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 0.2286 mg/L (MODERATE reliability) | |
| Algae Acute (EC50) Toxicity | 0.5815 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.0356 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.1123 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.7642 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -1.119 (LOW reliability) | |
| Zebrafish embryo AC50 | 207.55 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 5.9 (LOW reliability) | |
|---|---|---|
| Water solubility | 8.46 mg/L (LOW reliability) | |
| Vapour Pressure | -11.3223 (LOW reliability) | |
| Melting Point | 57.38 °C (LOW reliability) | |
| Hydrolysis | -0.722 (LOW reliability) | |
| Henry's Law | -7.8752 log atm-m3/mole (LOW reliability) | |
| KOA model | 10.7211 log units (LOW reliability) | |
| KOC model | 4.1347 log(L/Kg) (GOOD reliability) | |
Computed Properties
| BertzCT | 386.8424910217125 | |
|---|---|---|
| NumHAcceptors | 5.0 | |
| NumHDonors | 1.0 | |
| FractionCSP3 | 0.85 | |
| NumHeteroatoms | 6.0 | |
| NumRotatableBonds | 16.0 | |
| TPSA | 89.90000000000002 | |
| MolLogP | 4.635500000000003 | |
| MolWt | 372.5020000000001 | |
| ExactMolWt | 372.2511888719999 | |
| HeavyAtomCount | 26.0 | |
| HeavyAtomMolWt | 336.2140000000001 | |
| NumAromaticRings | 0.0 | |
KRICT