OpenMRA DB
Summary
| Substance name | butyl (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoate | |
|---|---|---|
| CAS Number | 41859-67-0 | |
| Molecular weight (g/mol) | 361.825 | |
| SMILES | CC(C)(C(=O)O)OC1=CC=C(C=C1)CCNC(=O)C2=CC=C(C=C2)Cl | |
| Chemical Function | Pharmaceutical (EPA) | |
| GHS classification | H302; H361 | |
Substance information
| Substance Name | butyl (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoate | |
|---|---|---|
| CAS Number | 41859-67-0 | |
| SMILES | CC(C)(C(=O)O)OC1=CC=C(C=C1)CCNC(=O)C2=CC=C(C=C2)Cl | |
| Chemical Function | Pharmaceutical (EPA) | |
| GHS classification | H302; H361 | |
| GHS descriptions | H302: Harmful if swallowed [Warning Acute toxicity, oral]; H361: Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (MODERATE reliability) | |
| Carcinogenicity | Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 1092.86 mg/Kg (EXPERIMENTAL value) | |
| Skin Sensitization | Sensitizer (MODERATE reliability) | |
| Skin Irritation | NON-Sensitizer (MODERATE reliability) | |
| Eye Irritation | NOT IRRITANT (MODERATE 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 | INA (GOOD reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Toxic (EXPERIMENTAL value) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 1.99 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 1.7 mg/L (MODERATE reliability) | |
| Daphnia Magna LC50 48h (EPA) | 0.3615 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 0.454 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.0161 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.4213 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.2682 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -0.832 (LOW reliability) | |
| Zebrafish embryo AC50 | 1794.12 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | 4.03 (LOW reliability) | |
|---|---|---|
| Water solubility | 28.62 mg/L (LOW reliability) | |
| Vapour Pressure | -13.211 (LOW reliability) | |
| Melting Point | 186 °C (EXPERIMENTAL value) | |
| Hydrolysis | 0.543 (LOW reliability) | |
| Henry's Law | -10.7602 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.4588 log units (LOW reliability) | |
| KOC model | 4.144 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 711.6385569005645 | |
|---|---|---|
| NumHAcceptors | 3.0 | |
| NumHDonors | 2.0 | |
| FractionCSP3 | 0.2631578947368421 | |
| NumHeteroatoms | 6.0 | |
| NumRotatableBonds | 7.0 | |
| TPSA | 75.63 | |
| MolLogP | 3.554500000000002 | |
| MolWt | 361.825 | |
| ExactMolWt | 361.1080858 | |
| HeavyAtomCount | 25.0 | |
| HeavyAtomMolWt | 341.6650000000001 | |
| NumAromaticRings | 2.0 | |
KRICT