OpenMRA DB
Summary
| Substance name | sodium;2-aminoethanesulfonate;dodecanoic acid | |
|---|---|---|
| CAS Number | 41760-23-0 | |
| Molecular weight (g/mol) | 492.7040000000004 | |
| SMILES | CCCCCCCC(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)CCCCCCC)C(=O)O | |
| Chemical Function | Anti-static agent; Softener and conditioner | |
| GHS classification | - | |
Substance information
| Substance Name | sodium;2-aminoethanesulfonate;dodecanoic acid | |
|---|---|---|
| CAS Number | 41760-23-0 | |
| SMILES | CCCCCCCC(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)CCCCCCC)C(=O)O | |
| Chemical Function | Anti-static agent; Softener and conditioner | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (LOW reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 2628.64 mg/Kg (EXPERIMENTAL value) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (LOW reliability) | |
| Estrogen Receptor-mediated effect | NON-active (LOW reliability) | |
| Androgen Receptor-mediated effect | NON-active (LOW reliability) | |
| Thyroid Receptor Alpha effect | Inactive (GOOD reliability) | |
| Thyroid Receptor Beta effect | Inactive (GOOD reliability) | |
| GlucocorticoidReceptor | Inactive (LOW reliability) | |
| Thyroperoxidase Inhibitory Activity | HSE (LOW reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | Low (Class I) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 18.16 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 20.51 mg/L (MODERATE reliability) | |
| Daphnia Magna LC50 48h (EPA) | 1.2 mg/L (MODERATE reliability) | |
| Algae Acute (EC50) Toxicity | 16.01 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 1.71 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.4682 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 4.77 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (LOW reliability) | |
| Earthworm Toxicity | -0.762 (LOW reliability) | |
| Zebrafish embryo AC50 | 569.07 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 1.43 (MODERATE reliability) | |
|---|---|---|
| Water solubility | 1754.39 mg/L (GOOD reliability) | |
| Vapour Pressure | -6.2118 (MODERATE reliability) | |
| Melting Point | 77.5 °C (EXPERIMENTAL value) | |
| Hydrolysis | -0.011 (LOW reliability) | |
| Henry's Law | -8.1469 log atm-m3/mole (LOW reliability) | |
| KOA model | 7.718 log units (LOW reliability) | |
| KOC model | 1.6435 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 472.156400069231 | |
|---|---|---|
| NumHAcceptors | 6.0 | |
| NumHDonors | 4.0 | |
| FractionCSP3 | 0.8181818181818182 | |
| NumHeteroatoms | 10.0 | |
| NumRotatableBonds | 21.0 | |
| TPSA | 132.8 | |
| MolLogP | 4.227600000000003 | |
| MolWt | 492.7040000000004 | |
| ExactMolWt | 492.2327789999999 | |
| HeavyAtomCount | 32.0 | |
| HeavyAtomMolWt | 452.3840000000003 | |
| NumAromaticRings | 0.0 | |
KRICT