OpenMRA DB
Summary
| Substance name | (2S,3S)-2-(hexadecanoylamino)-3-methylpentanoic acid | |
|---|---|---|
| CAS Number | 119433-80-6 | |
| Molecular weight (g/mol) | 172.209 | |
| SMILES | C1=C(N=CS1)C[C@@H](C(=O)O)N | |
| Chemical Function | Softener and conditioner | |
| GHS classification | - | |
Substance information
| Substance Name | (2S,3S)-2-(hexadecanoylamino)-3-methylpentanoic acid | |
|---|---|---|
| CAS Number | 119433-80-6 | |
| SMILES | C1=C(N=CS1)C[C@@H](C(=O)O)N | |
| Chemical Function | Softener and conditioner | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (MODERATE reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | N/A | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (MODERATE reliability) | |
| Estrogen Receptor-mediated effect | Possible NON-active (MODERATE 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 (LOW reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 28.74 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 425.33 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 37.06 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 13.41 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.8643 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 3.33 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 3.51 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (LOW reliability) | |
| Earthworm Toxicity | 0.581 (LOW reliability) | |
| Zebrafish embryo AC50 | 866.45 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -2.28 (LOW reliability) | |
|---|---|---|
| Water solubility | 1324.96 mg/L (LOW reliability) | |
| Vapour Pressure | -9.6584 (MODERATE reliability) | |
| Melting Point | 176.39 °C (LOW reliability) | |
| Hydrolysis | 0.006 (LOW reliability) | |
| Henry's Law | -8.3345 log atm-m3/mole (LOW reliability) | |
| KOA model | 7.9187 log units (LOW reliability) | |
| KOC model | 1.9531 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 216.1961661939845 | |
|---|---|---|
| NumHAcceptors | 4.0 | |
| NumHDonors | 2.0 | |
| FractionCSP3 | 0.3333333333333333 | |
| NumHeteroatoms | 5.0 | |
| NumRotatableBonds | 3.0 | |
| TPSA | 76.21 | |
| MolLogP | 0.09749999999999998 | |
| MolWt | 172.209 | |
| ExactMolWt | 172.030648496 | |
| HeavyAtomCount | 11.0 | |
| HeavyAtomMolWt | 164.145 | |
| NumAromaticRings | 1.0 | |
KRICT