OpenMRA DB
Summary
| Substance name | [2-ethyl-3,7-dimethyl-6-[4-(trifluoromethoxy)phenoxy]quinolin-4-yl] methyl carbonate | |
|---|---|---|
| CAS Number | 50-21-5 | |
| Molecular weight (g/mol) | 90.07799999999999 | |
| SMILES | CC(C(=O)O)O | |
| Chemical Function | Abrasive; Antioxidant; Biocide; Chelating agent; Cleaning agent; Degradant/impurity (EPA); Flavouring and nutrient; Food preservative (EPA); Fragrance; Humectant; Pharmaceutical excipient (EPA); Preservative; Processing aids not otherwise specified; Softener and conditioner; Solvent; Surfactant (surface active agent); pH regulating agent | |
| GHS classification | H314; H315; H318; Not Classified | |
Substance information
| Substance Name | [2-ethyl-3,7-dimethyl-6-[4-(trifluoromethoxy)phenoxy]quinolin-4-yl] methyl carbonate | |
|---|---|---|
| CAS Number | 50-21-5 | |
| SMILES | CC(C(=O)O)O | |
| Chemical Function | Abrasive; Antioxidant; Biocide; Chelating agent; Cleaning agent; Degradant/impurity (EPA); Flavouring and nutrient; Food preservative (EPA); Fragrance; Humectant; Pharmaceutical excipient (EPA); Preservative; Processing aids not otherwise specified; Softener and conditioner; Solvent; Surfactant (surface active agent); pH regulating agent | |
| GHS classification | H314; H315; H318; Not Classified | |
| GHS descriptions | H314: Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]; H315: Causes skin irritation [Warning Skin corrosion/irritation]; H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]; Not Classified | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (EXPERIMENTAL value) | |
|---|---|---|
| Developmental Toxicity | Toxicant (GOOD reliability) | |
| Carcinogenicity | Carcinogen (MODERATE reliability) | |
| Acute Toxicity (LD50) | 2369.81 mg/Kg (EXPERIMENTAL value) | |
| Skin Sensitization | NON-Sensitizer (EXPERIMENTAL value) | |
| Skin Irritation | NON-Sensitizer (GOOD reliability) | |
| Eye Irritation | 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 (GOOD reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | Low (Class I) | |
| Hepatotoxicity | Toxic (EXPERIMENTAL value) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 42.38 mg/L (GOOD reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 649.67 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 3902.22 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 5.83 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 15.67 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 4.05 mg/L (GOOD reliability) | |
| Algae Chronic (NOEC) Toxicity | 5.16 mg/L (MODERATE reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -0.828 (LOW reliability) | |
| Zebrafish embryo AC50 | 2426.71 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -0.72 (EXPERIMENTAL value) | |
|---|---|---|
| Water solubility | 999255.49 mg/L (EXPERIMENTAL value) | |
| Vapour Pressure | -3.971 (EXPERIMENTAL value) | |
| Melting Point | 62.03 °C (LOW reliability) | |
| Hydrolysis | -0.7 (LOW reliability) | |
| Henry's Law | -8.0455 log atm-m3/mole (LOW reliability) | |
| KOA model | 6.7217 log units (LOW reliability) | |
| KOC model | 1.0071 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 51.05865002596163 | |
|---|---|---|
| NumHAcceptors | 2.0 | |
| NumHDonors | 2.0 | |
| FractionCSP3 | 0.6666666666666666 | |
| NumHeteroatoms | 3.0 | |
| NumRotatableBonds | 1.0 | |
| TPSA | 57.53 | |
| MolLogP | -0.5482 | |
| MolWt | 90.07799999999999 | |
| ExactMolWt | 90.031694052 | |
| HeavyAtomCount | 6.0 | |
| HeavyAtomMolWt | 84.03 | |
| NumAromaticRings | 0.0 | |
KRICT