OpenMRA DB
Summary
| Substance name | - | |
|---|---|---|
| CAS Number | 67801-62-1 | |
| Molecular weight (g/mol) | 358.5670000000001 | |
| SMILES | CCCCCCCCCCCC(=O)NCCCN(C)C.CCC(=O)O | |
| Chemical Function | Anti-static agent | |
| GHS classification | - | |
Substance information
| Substance Name | - | |
|---|---|---|
| CAS Number | 67801-62-1 | |
| SMILES | CCCCCCCCCCCC(=O)NCCCN(C)C.CCC(=O)O | |
| Chemical Function | Anti-static 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) | 568.88 mg/kg (GOOD reliability) | |
| Skin Sensitization | Sensitizer (MODERATE 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 (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 | 1.02 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 4.68 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 0.3263 mg/L (MODERATE reliability) | |
| Algae Acute (EC50) Toxicity | 0.3393 mg/L (MODERATE reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.0921 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.2119 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.132 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -3.212 (LOW reliability) | |
| Zebrafish embryo AC50 | 127.67 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 4.4 (LOW reliability) | |
|---|---|---|
| Water solubility | 89.98 mg/L (MODERATE reliability) | |
| Vapour Pressure | -10.6763 (LOW reliability) | |
| Melting Point | 38.31 °C (MODERATE reliability) | |
| Hydrolysis | 0.884 (LOW reliability) | |
| Henry's Law | -7.8392 log atm-m3/mole (LOW reliability) | |
| KOA model | 10.9156 log units (LOW reliability) | |
| KOC model | 2.9696 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 284.4134357365111 | |
|---|---|---|
| NumHAcceptors | 3.0 | |
| NumHDonors | 2.0 | |
| FractionCSP3 | 0.9 | |
| NumHeteroatoms | 5.0 | |
| NumRotatableBonds | 15.0 | |
| TPSA | 69.64 | |
| MolLogP | 4.456200000000003 | |
| MolWt | 358.5670000000001 | |
| ExactMolWt | 358.3195432039999 | |
| HeavyAtomCount | 25.0 | |
| HeavyAtomMolWt | 316.2310000000001 | |
| NumAromaticRings | 0.0 | |
KRICT