OpenMRA DB
Summary
| Substance name | 2,3-dimethylpyridine | |
|---|---|---|
| CAS Number | 14272-48-1 | |
| Molecular weight (g/mol) | 164.201 | |
| SMILES | CCC(=O)O.CCOCCO | |
| Chemical Function | Flow promoter; Solvent | |
| GHS classification | - | |
Substance information
| Substance Name | 2,3-dimethylpyridine | |
|---|---|---|
| CAS Number | 14272-48-1 | |
| SMILES | CCC(=O)O.CCOCCO | |
| Chemical Function | Flow promoter; Solvent | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (EXPERIMENTAL value) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (LOW reliability) | |
| Carcinogenicity | Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 1530.92 mg/Kg (EXPERIMENTAL value) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (GOOD reliability) | |
| Eye Irritation | NOT IRRITANT (MODERATE reliability) | |
| 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 | 7.67 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 1708.72 mg/L (MODERATE reliability) | |
| Daphnia Magna LC50 48h (EPA) | 193.88 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 6.97 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 17.43 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 4.23 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 5.04 mg/L (LOW reliability) | |
| Bee acute toxicity | N/A | |
| Earthworm Toxicity | -1.151 (LOW reliability) | |
| Zebrafish embryo AC50 | 826.43 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -0.32 (EXPERIMENTAL value) | |
|---|---|---|
| Water solubility | 967736.76 mg/L (MODERATE reliability) | |
| Vapour Pressure | -2.156 (EXPERIMENTAL value) | |
| Melting Point | -82 °C (EXPERIMENTAL value) | |
| Hydrolysis | 0.632 (LOW reliability) | |
| Henry's Law | -6.328 log atm-m3/mole (EXPERIMENTAL value) | |
| KOA model | 4.2385 log units (LOW reliability) | |
| KOC model | 1.0831 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 68.10749561002055 | |
|---|---|---|
| NumHAcceptors | 3.0 | |
| NumHDonors | 2.0 | |
| FractionCSP3 | 0.8571428571428571 | |
| NumHeteroatoms | 4.0 | |
| NumRotatableBonds | 4.0 | |
| TPSA | 66.76 | |
| MolLogP | 0.4962 | |
| MolWt | 164.201 | |
| ExactMolWt | 164.104858992 | |
| HeavyAtomCount | 11.0 | |
| HeavyAtomMolWt | 148.073 | |
| NumAromaticRings | 0.0 | |
KRICT