OpenMRA DB
Summary
| Substance name | 1-methylpyridin-1-ium-3-carboxamide;chloride | |
|---|---|---|
| CAS Number | 79-83-4 | |
| Molecular weight (g/mol) | 219.237 | |
| SMILES | CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O | |
| Chemical Function | Anti-static agent; Softener and conditioner | |
| GHS classification | Not Classified | |
Substance information
| Substance Name | 1-methylpyridin-1-ium-3-carboxamide;chloride | |
|---|---|---|
| CAS Number | 79-83-4 | |
| SMILES | CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O | |
| Chemical Function | Anti-static agent; Softener and conditioner | |
| GHS classification | Not Classified | |
| GHS descriptions | Not Classified | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (EXPERIMENTAL value) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 5407.18 mg/kg (GOOD reliability) | |
| Skin Sensitization | Sensitizer (MODERATE reliability) | |
| Skin Irritation | NON-Sensitizer (MODERATE reliability) | |
| Eye Irritation | NOT IRRITANT (MODERATE reliability) | |
| Estrogen Receptor-mediated effect | NON-active (MODERATE reliability) | |
| Androgen Receptor-mediated effect | NON-active (MODERATE reliability) | |
| Thyroid Receptor Alpha effect | Inactive (EXPERIMENTAL value) | |
| Thyroid Receptor Beta effect | Inactive (EXPERIMENTAL value) | |
| GlucocorticoidReceptor | Inactive (GOOD reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (GOOD reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | Intermediate (Class II) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 18.76 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 492.32 mg/L (MODERATE reliability) | |
| Daphnia Magna LC50 48h (EPA) | 5777.17 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 13.22 mg/L (MODERATE reliability) | |
| Fish Chronic (NOEC) Toxicity | 1.25 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 6.1 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 5.22 mg/L (MODERATE reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -1.654 (LOW reliability) | |
| Zebrafish embryo AC50 | 3454.79 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | -1.69 (LOW reliability) | |
|---|---|---|
| Water solubility | 53215.18 mg/L (MODERATE reliability) | |
| Vapour Pressure | -9.8919 (LOW reliability) | |
| Melting Point | 139.75 °C (LOW reliability) | |
| Hydrolysis | -0.673 (LOW reliability) | |
| Henry's Law | -9.4092 log atm-m3/mole (LOW reliability) | |
| KOA model | 8.4054 log units (LOW reliability) | |
| KOC model | 1.2946 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 220.1928094887363 | |
|---|---|---|
| NumHAcceptors | 4.0 | |
| NumHDonors | 4.0 | |
| FractionCSP3 | 0.7777777777777778 | |
| NumHeteroatoms | 6.0 | |
| NumRotatableBonds | 6.0 | |
| TPSA | 106.86 | |
| MolLogP | -1.043299999999999 | |
| MolWt | 219.237 | |
| ExactMolWt | 219.110672644 | |
| HeavyAtomCount | 15.0 | |
| HeavyAtomMolWt | 202.101 | |
| NumAromaticRings | 0.0 | |
KRICT