OpenMRA DB
Summary
| Substance name | - | |
|---|---|---|
| CAS Number | 2480-26-4 | |
| Molecular weight (g/mol) | 119.12 | |
| SMILES | CN[C@@H](CO)C(=O)O | |
| Chemical Function | Softener and conditioner | |
| GHS classification | Not Classified | |
Substance information
| Substance Name | - | |
|---|---|---|
| CAS Number | 2480-26-4 | |
| SMILES | CN[C@@H](CO)C(=O)O | |
| Chemical Function | Softener and conditioner | |
| GHS classification | Not Classified | |
| GHS descriptions | Not Classified | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (LOW reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (MODERATE reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 3871.1 mg/kg (GOOD reliability) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (MODERATE reliability) | |
| Eye Irritation | IRRITANT (LOW reliability) | |
| Estrogen Receptor-mediated effect | NON-active (GOOD reliability) | |
| Androgen Receptor-mediated effect | NON-active (GOOD reliability) | |
| Thyroid Receptor Alpha effect | Inactive (GOOD reliability) | |
| Thyroid Receptor Beta effect | Inactive (GOOD reliability) | |
| GlucocorticoidReceptor | Inactive (GOOD reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (GOOD reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Toxic (LOW reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 22.99 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 2093.44 mg/L (MODERATE reliability) | |
| Daphnia Magna LC50 48h (EPA) | 1528.5 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 40.19 mg/L (MODERATE reliability) | |
| Fish Chronic (NOEC) Toxicity | 9.79 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 16.78 mg/L (MODERATE reliability) | |
| Algae Chronic (NOEC) Toxicity | 8.32 mg/L (MODERATE reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -1.329 (LOW reliability) | |
| Zebrafish embryo AC50 | 2029.14 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | -3.29 (LOW reliability) | |
|---|---|---|
| Water solubility | 376398.02 mg/L (GOOD reliability) | |
| Vapour Pressure | -7.922 (LOW reliability) | |
| Melting Point | 115.7 °C (LOW reliability) | |
| Hydrolysis | -0.093 (LOW reliability) | |
| Henry's Law | -7.9614 log atm-m3/mole (LOW reliability) | |
| KOA model | 6.7672 log units (LOW reliability) | |
| KOC model | 1.0194 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 68.10749561002055 | |
|---|---|---|
| NumHAcceptors | 3.0 | |
| NumHDonors | 3.0 | |
| FractionCSP3 | 0.75 | |
| NumHeteroatoms | 4.0 | |
| NumRotatableBonds | 3.0 | |
| TPSA | 69.56 | |
| MolLogP | -1.3487 | |
| MolWt | 119.12 | |
| ExactMolWt | 119.058243148 | |
| HeavyAtomCount | 8.0 | |
| HeavyAtomMolWt | 110.048 | |
| NumAromaticRings | 0.0 | |
KRICT