OpenMRA DB
Summary
| Substance name | - | |
|---|---|---|
| CAS Number | 14942-12-2 | |
| Molecular weight (g/mol) | 256.258 | |
| SMILES | CC1=NC=C(C(=C1O)CN[C@@H](CO)C(=O)O)CO | |
| Chemical Function | Antioxidant | |
| GHS classification | - | |
Substance information
| Substance Name | - | |
|---|---|---|
| CAS Number | 14942-12-2 | |
| SMILES | CC1=NC=C(C(=C1O)CN[C@@H](CO)C(=O)O)CO | |
| Chemical Function | Antioxidant | |
| 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) | 7446.59 mg/kg (GOOD reliability) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | IRRITANT (LOW reliability) | |
| Estrogen Receptor-mediated effect | NON-active (GOOD 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 (GOOD reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Toxic (LOW reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 3.71 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 927.11 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 209496.25 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 8.72 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.1389 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 15.15 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 2.36 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -0.863 (LOW reliability) | |
| Zebrafish embryo AC50 | 2910.18 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -1.19 (MODERATE reliability) | |
|---|---|---|
| Water solubility | 3922.24 mg/L (MODERATE reliability) | |
| Vapour Pressure | -8.7431 (LOW reliability) | |
| Melting Point | 155.87 °C (LOW reliability) | |
| Hydrolysis | 0.655 (LOW reliability) | |
| Henry's Law | -8.636 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.4658 log units (LOW reliability) | |
| KOC model | 1.4949 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 412.2916414150851 | |
|---|---|---|
| NumHAcceptors | 6.0 | |
| NumHDonors | 5.0 | |
| FractionCSP3 | 0.4545454545454545 | |
| NumHeteroatoms | 7.0 | |
| NumRotatableBonds | 6.0 | |
| TPSA | 122.91 | |
| MolLogP | -0.8769800000000003 | |
| MolWt | 256.258 | |
| ExactMolWt | 256.105921612 | |
| HeavyAtomCount | 18.0 | |
| HeavyAtomMolWt | 240.1299999999999 | |
| NumAromaticRings | 1.0 | |
KRICT