OpenMRA DB
Summary
| Substance name | - | |
|---|---|---|
| CAS Number | 67801-61-0 | |
| Molecular weight (g/mol) | 440.7130000000002 | |
| SMILES | CCCCCCCC/C=C\CCCCCCCC(=O)NCCCN(C)C.CCC(=O)O | |
| Chemical Function | Anti-static agent; Softener and conditioner | |
| GHS classification | - | |
Substance information
| Substance Name | - | |
|---|---|---|
| CAS Number | 67801-61-0 | |
| SMILES | CCCCCCCC/C=C\CCCCCCCC(=O)NCCCN(C)C.CCC(=O)O | |
| Chemical Function | Anti-static agent; Softener and conditioner | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (GOOD reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (LOW reliability) | |
| Carcinogenicity | Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 3149.23 mg/kg (GOOD reliability) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (LOW reliability) | |
| Estrogen Receptor-mediated effect | Not predicted (LOW 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 | HSE (LOW reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Toxic (LOW reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 20.78 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 28.09 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 0.0062 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 35.6 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 4.04 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.04 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 5.05 mg/L (LOW reliability) | |
| Bee acute toxicity | N/A | |
| Earthworm Toxicity | 0.272 (LOW reliability) | |
| Zebrafish embryo AC50 | 1757.73 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 3.05 (GOOD reliability) | |
|---|---|---|
| Water solubility | 2465.74 mg/L (LOW reliability) | |
| Vapour Pressure | -4.4668 (LOW reliability) | |
| Melting Point | 65.42 °C (LOW reliability) | |
| Hydrolysis | -0.569 (LOW reliability) | |
| Henry's Law | -3.5161 log atm-m3/mole (LOW reliability) | |
| KOA model | 3.8396 log units (LOW reliability) | |
| KOC model | 2.3163 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 398.2613730712553 | |
|---|---|---|
| NumHAcceptors | 3.0 | |
| NumHDonors | 2.0 | |
| FractionCSP3 | 0.8461538461538461 | |
| NumHeteroatoms | 5.0 | |
| NumRotatableBonds | 20.0 | |
| TPSA | 69.64 | |
| MolLogP | 6.572800000000006 | |
| MolWt | 440.7130000000002 | |
| ExactMolWt | 440.397793524 | |
| HeavyAtomCount | 31.0 | |
| HeavyAtomMolWt | 388.2970000000002 | |
| NumAromaticRings | 0.0 | |
KRICT