OpenMRA DB
Summary
| Substance name | (13E)-1-oxacyclohexadec-13-en-2-one | |
|---|---|---|
| CAS Number | 172616-04-5 | |
| Molecular weight (g/mol) | 456.3269999999999 | |
| SMILES | CN(C)CCCN(CCC(=O)O)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F | |
| Chemical Function | Surfactant (surface active agent) | |
| GHS classification | - | |
Substance information
| Substance Name | (13E)-1-oxacyclohexadec-13-en-2-one | |
|---|---|---|
| CAS Number | 172616-04-5 | |
| SMILES | CN(C)CCCN(CCC(=O)O)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F | |
| Chemical Function | Surfactant (surface active agent) | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (LOW reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (LOW reliability) | |
| Carcinogenicity | Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 446.16 mg/kg (GOOD reliability) | |
| Skin Sensitization | NON-Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | IRRITANT (LOW reliability) | |
| Estrogen Receptor-mediated effect | NON-active (GOOD reliability) | |
| Androgen Receptor-mediated effect | NON-active (MODERATE 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 | High (Class III) | |
| Hepatotoxicity | NON-Toxic (LOW reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 5.22 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 5.81 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 0.6816 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 9.91 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.2529 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.2172 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 1.64 mg/L (LOW reliability) | |
| Bee acute toxicity | N/A | |
| Earthworm Toxicity | -0.87 (LOW reliability) | |
| Zebrafish embryo AC50 | 11141.32 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 1.13 (LOW reliability) | |
|---|---|---|
| Water solubility | 77.96 mg/L (LOW reliability) | |
| Vapour Pressure | -10.347 (LOW reliability) | |
| Melting Point | 41.03 °C (LOW reliability) | |
| Hydrolysis | 1.321 (LOW reliability) | |
| Henry's Law | -9.8432 log atm-m3/mole (LOW reliability) | |
| KOA model | 8.7956 log units (LOW reliability) | |
| KOC model | 3.0305 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 596.9139762661248 | |
|---|---|---|
| NumHAcceptors | 4.0 | |
| NumHDonors | 1.0 | |
| FractionCSP3 | 0.9166666666666666 | |
| NumHeteroatoms | 16.0 | |
| NumRotatableBonds | 11.0 | |
| TPSA | 77.92 | |
| MolLogP | 2.4703 | |
| MolWt | 456.3269999999999 | |
| ExactMolWt | 456.076532004 | |
| HeavyAtomCount | 28.0 | |
| HeavyAtomMolWt | 439.1909999999999 | |
| NumAromaticRings | 0.0 | |
KRICT