OpenMRA DB
Summary
| Substance name | 2-ethoxybutane | |
|---|---|---|
| CAS Number | 59-92-7 | |
| Molecular weight (g/mol) | 197.19 | |
| SMILES | C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O | |
| Chemical Function | Pharmaceutical (EPA) | |
| GHS classification | H302; H315; H319; H335; H361; H361d; H372; H411; H412 | |
Substance information
| Substance Name | 2-ethoxybutane | |
|---|---|---|
| CAS Number | 59-92-7 | |
| SMILES | C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O | |
| Chemical Function | Pharmaceutical (EPA) | |
| GHS classification | H302; H315; H319; H335; H361; H361d; H372; H411; H412 | |
| GHS descriptions | H302: Harmful if swallowed [Warning Acute toxicity, oral]; H315: Causes skin irritation [Warning Skin corrosion/irritation]; H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335: May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]; H361: Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]; H361d: Suspected of damaging the unborn child [Warning Reproductive toxicity]; H372: Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]; H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]; H412: Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] | |
Human Toxicity
| Mutagenicity (Ames test) | Mutagenic (EXPERIMENTAL value) | |
|---|---|---|
| Developmental Toxicity | Toxicant (GOOD reliability) | |
| Carcinogenicity | NON-Carcinogen (EXPERIMENTAL value) | |
| Acute Toxicity (LD50) | 1798.73 mg/Kg (EXPERIMENTAL value) | |
| Skin Sensitization | Sensitizer (MODERATE reliability) | |
| Skin Irritation | Sensitizer (MODERATE reliability) | |
| Eye Irritation | NOT IRRITANT (GOOD reliability) | |
| Estrogen Receptor-mediated effect | Possible NON-active (GOOD reliability) | |
| Androgen Receptor-mediated effect | NON-active (GOOD reliability) | |
| Thyroid Receptor Alpha effect | Inactive (EXPERIMENTAL value) | |
| Thyroid Receptor Beta effect | Inactive (EXPERIMENTAL value) | |
| GlucocorticoidReceptor | Inactive (GOOD reliability) | |
| Thyroperoxidase Inhibitory Activity | HSE (MODERATE reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | Low (Class I) | |
| Hepatotoxicity | Toxic (EXPERIMENTAL value) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 16.22 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 118.24 mg/L (MODERATE reliability) | |
| Daphnia Magna LC50 48h (EPA) | 2403.1 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 3.63 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.2864 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 7.54 mg/L (MODERATE reliability) | |
| Algae Chronic (NOEC) Toxicity | 2.23 mg/L (LOW reliability) | |
| Bee acute toxicity | Moderate toxicity (between 1 and 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -2.257 (LOW reliability) | |
| Zebrafish embryo AC50 | 9069.69 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -2.57 (EXPERIMENTAL value) | |
|---|---|---|
| Water solubility | 4999.53 mg/L (EXPERIMENTAL value) | |
| Vapour Pressure | -8.7132 (LOW reliability) | |
| Melting Point | 277 °C (EXPERIMENTAL value) | |
| Hydrolysis | 0.26 (LOW reliability) | |
| Henry's Law | -8.9314 log atm-m3/mole (LOW reliability) | |
| KOA model | 8.4052 log units (LOW reliability) | |
| KOC model | 1.3106 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 333.8915889016995 | |
|---|---|---|
| NumHAcceptors | 4.0 | |
| NumHDonors | 4.0 | |
| FractionCSP3 | 0.2222222222222222 | |
| NumHeteroatoms | 5.0 | |
| NumRotatableBonds | 3.0 | |
| TPSA | 103.78 | |
| MolLogP | 0.05219999999999969 | |
| MolWt | 197.19 | |
| ExactMolWt | 197.068807832 | |
| HeavyAtomCount | 14.0 | |
| HeavyAtomMolWt | 186.102 | |
| NumAromaticRings | 1.0 | |
KRICT