OpenMRA DB
Summary
| Substance name | methyl 2-methylbutanoate | |
|---|---|---|
| CAS Number | 6245-75-6 | |
| Molecular weight (g/mol) | 205.166 | |
| SMILES | C(CN(CC(=O)O)CC(=O)O)C(=O)O | |
| Chemical Function | Chelating agent | |
| GHS classification | - | |
Substance information
| Substance Name | methyl 2-methylbutanoate | |
|---|---|---|
| CAS Number | 6245-75-6 | |
| SMILES | C(CN(CC(=O)O)CC(=O)O)C(=O)O | |
| Chemical Function | Chelating agent | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (GOOD reliability) | |
| Carcinogenicity | Carcinogen (GOOD reliability) | |
| Acute Toxicity (LD50) | 2346.46 mg/kg (MODERATE reliability) | |
| Skin Sensitization | Sensitizer (MODERATE reliability) | |
| Skin Irritation | NON-Sensitizer (MODERATE reliability) | |
| Eye Irritation | IRRITANT (LOW reliability) | |
| Estrogen Receptor-mediated effect | Possible 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 | Low (Class I) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 6.14 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 165.13 mg/L (MODERATE reliability) | |
| Daphnia Magna LC50 48h (EPA) | 14044.36 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 19.44 mg/L (MODERATE reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.8668 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 15.48 mg/L (GOOD reliability) | |
| Algae Chronic (NOEC) Toxicity | 9.44 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -1.263 (LOW reliability) | |
| Zebrafish embryo AC50 | 2924.67 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | -5 (LOW reliability) | |
|---|---|---|
| Water solubility | 59309.79 mg/L (GOOD reliability) | |
| Vapour Pressure | -8.658 (LOW reliability) | |
| Melting Point | 179.68 °C (MODERATE reliability) | |
| Hydrolysis | -1.007 (LOW reliability) | |
| Henry's Law | -10.9499 log atm-m3/mole (LOW reliability) | |
| KOA model | 8.124 log units (LOW reliability) | |
| KOC model | 1.1479 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 204.1928094887362 | |
|---|---|---|
| NumHAcceptors | 4.0 | |
| NumHDonors | 3.0 | |
| FractionCSP3 | 0.5714285714285714 | |
| NumHeteroatoms | 7.0 | |
| NumRotatableBonds | 7.0 | |
| TPSA | 115.14 | |
| MolLogP | -1.067699999999999 | |
| MolWt | 205.166 | |
| ExactMolWt | 205.058637072 | |
| HeavyAtomCount | 14.0 | |
| HeavyAtomMolWt | 194.0779999999999 | |
| NumAromaticRings | 0.0 | |
KRICT