OpenMRA DB
Summary
| Substance name | disodium;4-(octadec-9-enylamino)-4-oxo-2-sulfonatobutanoate | |
|---|---|---|
| CAS Number | 302-72-7 | |
| Molecular weight (g/mol) | 89.09400000000001 | |
| SMILES | CC(C(=O)O)N | |
| Chemical Function | Anti-static agent; Deodorizer; Flavouring and nutrient; Fragrance; Softener and conditioner | |
| GHS classification | Not Classified | |
Substance information
| Substance Name | disodium;4-(octadec-9-enylamino)-4-oxo-2-sulfonatobutanoate | |
|---|---|---|
| CAS Number | 302-72-7 | |
| SMILES | CC(C(=O)O)N | |
| Chemical Function | Anti-static agent; Deodorizer; Flavouring and nutrient; Fragrance; Softener and conditioner | |
| GHS classification | Not Classified | |
| GHS descriptions | Not Classified | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (GOOD reliability) | |
| Carcinogenicity | NON-Carcinogen (MODERATE reliability) | |
| Acute Toxicity (LD50) | 2909 mg/kg (GOOD reliability) | |
| Skin Sensitization | NON-Sensitizer (GOOD reliability) | |
| Skin Irritation | NON-Sensitizer (MODERATE reliability) | |
| Eye Irritation | NOT IRRITANT (MODERATE reliability) | |
| Estrogen Receptor-mediated effect | Possible NON-active (GOOD reliability) | |
| Androgen Receptor-mediated effect | NON-active (GOOD reliability) | |
| Thyroid Receptor Alpha effect | Inactive (EXPERIMENTAL value) | |
| Thyroid Receptor Beta effect | Inactive (EXPERIMENTAL value) | |
| GlucocorticoidReceptor | Inactive (GOOD reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (GOOD reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | Low (Class I) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 42.19 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 1082.5 mg/L (MODERATE reliability) | |
| Daphnia Magna LC50 48h (EPA) | 150.65 mg/L (MODERATE reliability) | |
| Algae Acute (EC50) Toxicity | 7.09 mg/L (MODERATE reliability) | |
| Fish Chronic (NOEC) Toxicity | 15.81 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 4.3 mg/L (MODERATE reliability) | |
| Algae Chronic (NOEC) Toxicity | 3.19 mg/L (MODERATE reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -0.945 (LOW reliability) | |
| Zebrafish embryo AC50 | 949.31 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -2.91 (EXPERIMENTAL value) | |
|---|---|---|
| Water solubility | 164031.19 mg/L (EXPERIMENTAL value) | |
| Vapour Pressure | -5.0361 (MODERATE reliability) | |
| Melting Point | 294.65 °C (EXPERIMENTAL value) | |
| Hydrolysis | -0.058 (LOW reliability) | |
| Henry's Law | -7.6819 log atm-m3/mole (LOW reliability) | |
| KOA model | 6.9167 log units (LOW reliability) | |
| KOC model | 0.9924 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 51.05865002596163 | |
|---|---|---|
| NumHAcceptors | 2.0 | |
| NumHDonors | 2.0 | |
| FractionCSP3 | 0.6666666666666666 | |
| NumHeteroatoms | 3.0 | |
| NumRotatableBonds | 1.0 | |
| TPSA | 63.31999999999999 | |
| MolLogP | -0.5817999999999999 | |
| MolWt | 89.09400000000001 | |
| ExactMolWt | 89.047678464 | |
| HeavyAtomCount | 6.0 | |
| HeavyAtomMolWt | 82.03800000000001 | |
| NumAromaticRings | 0.0 | |
KRICT