OpenMRA DB
Summary
| Substance name | 1-hydroxypyridin-2-one | |
|---|---|---|
| CAS Number | 26129-32-8 | |
| Molecular weight (g/mol) | 292.718 | |
| SMILES | CC(C(=O)O)OC1=CC=C(C=C1)OC2=CC=C(C=C2)Cl | |
| Chemical Function | Flavouring and nutrient; Fragrance | |
| GHS classification | - | |
Substance information
| Substance Name | 1-hydroxypyridin-2-one | |
|---|---|---|
| CAS Number | 26129-32-8 | |
| SMILES | CC(C(=O)O)OC1=CC=C(C=C1)OC2=CC=C(C=C2)Cl | |
| Chemical Function | Flavouring and nutrient; Fragrance | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (LOW reliability) | |
| Carcinogenicity | Carcinogen (MODERATE reliability) | |
| Acute Toxicity (LD50) | 1192.62 mg/Kg (EXPERIMENTAL value) | |
| Skin Sensitization | Sensitizer (MODERATE reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (MODERATE 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 | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 1.78 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 1.67 mg/L (MODERATE reliability) | |
| Daphnia Magna LC50 48h (EPA) | 1.14 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 0.4102 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.0418 mg/L (MODERATE reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.2634 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.2688 mg/L (MODERATE reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (GOOD reliability) | |
| Earthworm Toxicity | -0.434 (LOW reliability) | |
| Zebrafish embryo AC50 | 2662.85 ug/L (GOOD reliability) | |
Physical-Chemical Property
| LogP model | 4.45 (MODERATE reliability) | |
|---|---|---|
| Water solubility | 18.39 mg/L (LOW reliability) | |
| Vapour Pressure | -10.9702 (LOW reliability) | |
| Melting Point | 155.27 °C (LOW reliability) | |
| Hydrolysis | 1.623 (LOW reliability) | |
| Henry's Law | -9.406 log atm-m3/mole (LOW reliability) | |
| KOA model | 10.6289 log units (LOW reliability) | |
| KOC model | 3.8753 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 557.9922350998435 | |
|---|---|---|
| NumHAcceptors | 3.0 | |
| NumHDonors | 1.0 | |
| FractionCSP3 | 0.1333333333333333 | |
| NumHeteroatoms | 5.0 | |
| NumRotatableBonds | 5.0 | |
| TPSA | 55.76000000000001 | |
| MolLogP | 3.984200000000002 | |
| MolWt | 292.718 | |
| ExactMolWt | 292.050236576 | |
| HeavyAtomCount | 20.0 | |
| HeavyAtomMolWt | 279.6139999999999 | |
| NumAromaticRings | 2.0 | |
KRICT