OpenMRA DB
Summary
| Substance name | N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]nonanamide | |
|---|---|---|
| CAS Number | 20475-12-1 | |
| Molecular weight (g/mol) | 239.268 | |
| SMILES | CC(C(=O)O)O.C(CO)N(CCO)CCO | |
| Chemical Function | Humectant; Softener and conditioner | |
| GHS classification | H315; H318 | |
Substance information
| Substance Name | N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]nonanamide | |
|---|---|---|
| CAS Number | 20475-12-1 | |
| SMILES | CC(C(=O)O)O.C(CO)N(CCO)CCO | |
| Chemical Function | Humectant; Softener and conditioner | |
| GHS classification | H315; H318 | |
| GHS descriptions | H315: Causes skin irritation [Warning Skin corrosion/irritation]; H318: Causes serious eye damage [Danger Serious eye damage/eye irritation] | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (EXPERIMENTAL value) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (MODERATE reliability) | |
| Carcinogenicity | NON-Carcinogen (EXPERIMENTAL value) | |
| Acute Toxicity (LD50) | 5544.51 mg/Kg (EXPERIMENTAL value) | |
| Skin Sensitization | NON-Sensitizer (MODERATE reliability) | |
| Skin Irritation | NON-Sensitizer (GOOD reliability) | |
| Eye Irritation | NOT IRRITANT (EXPERIMENTAL value) | |
| Estrogen Receptor-mediated effect | NON-active (EXPERIMENTAL value) | |
| Androgen Receptor-mediated effect | NON-active (EXPERIMENTAL value) | |
| Thyroid Receptor Alpha effect | Inactive (EXPERIMENTAL value) | |
| Thyroid Receptor Beta effect | Inactive (EXPERIMENTAL value) | |
| GlucocorticoidReceptor | Inactive (EXPERIMENTAL value) | |
| Thyroperoxidase Inhibitory Activity | INA (EXPERIMENTAL value) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | Low (Class I) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 40.32 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 11852.97 mg/L (EXPERIMENTAL value) | |
| Daphnia Magna LC50 48h (EPA) | 47021.81 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 36.01 mg/L (MODERATE reliability) | |
| Fish Chronic (NOEC) Toxicity | 2.76 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.0841 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 12.38 mg/L (MODERATE reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -1.661 (LOW reliability) | |
| Zebrafish embryo AC50 | 1161.99 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | -1 (EXPERIMENTAL value) | |
|---|---|---|
| Water solubility | 2009616.36 mg/L (GOOD reliability) | |
| Vapour Pressure | -8.326 (EXPERIMENTAL value) | |
| Melting Point | 19.5 °C (EXPERIMENTAL value) | |
| Hydrolysis | 0.509 (LOW reliability) | |
| Henry's Law | -10.2203 log atm-m3/mole (LOW reliability) | |
| KOA model | 7.2586 log units (LOW reliability) | |
| KOC model | 1.2765 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 129.8526375454328 | |
|---|---|---|
| NumHAcceptors | 6.0 | |
| NumHDonors | 5.0 | |
| FractionCSP3 | 0.8888888888888888 | |
| NumHeteroatoms | 7.0 | |
| NumRotatableBonds | 7.0 | |
| TPSA | 121.46 | |
| MolLogP | -2.282899999999997 | |
| MolWt | 239.268 | |
| ExactMolWt | 239.136887392 | |
| HeavyAtomCount | 16.0 | |
| HeavyAtomMolWt | 218.1 | |
| NumAromaticRings | 0.0 | |
KRICT