OpenMRA DB
Summary
| Substance name | 3-[2-(3,5-dichlorophenyl)propan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one | |
|---|---|---|
| CAS Number | 175357-18-3 | |
| Molecular weight (g/mol) | 331.4560000000001 | |
| SMILES | C=CCCCCCCCCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O | |
| Chemical Function | Softener and conditioner | |
| GHS classification | H315; H318; H319; H335 | |
Substance information
| Substance Name | 3-[2-(3,5-dichlorophenyl)propan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one | |
|---|---|---|
| CAS Number | 175357-18-3 | |
| SMILES | C=CCCCCCCCCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O | |
| Chemical Function | Softener and conditioner | |
| GHS classification | H315; H318; H319; H335 | |
| GHS descriptions | H315: Causes skin irritation [Warning Skin corrosion/irritation]; H318: Causes serious eye damage [Danger Serious eye damage/eye 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] | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (MODERATE reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 611.21 mg/kg (MODERATE reliability) | |
| 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 (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 | Toxic (MODERATE reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 1.7 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 0.3526 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 0.2537 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 0.4793 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.0598 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 2.67 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.1204 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (GOOD reliability) | |
| Earthworm Toxicity | -1.272 (LOW reliability) | |
| Zebrafish embryo AC50 | 89.7 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 5.16 (LOW reliability) | |
|---|---|---|
| Water solubility | 76.05 mg/L (LOW reliability) | |
| Vapour Pressure | -11.9901 (LOW reliability) | |
| Melting Point | 141.63 °C (LOW reliability) | |
| Hydrolysis | 0.943 (LOW reliability) | |
| Henry's Law | -7.8712 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.402 log units (LOW reliability) | |
| KOC model | 3.7915 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 480.0195913512368 | |
|---|---|---|
| NumHAcceptors | 2.0 | |
| NumHDonors | 2.0 | |
| FractionCSP3 | 0.5 | |
| NumHeteroatoms | 4.0 | |
| NumRotatableBonds | 13.0 | |
| TPSA | 66.4 | |
| MolLogP | 4.105300000000002 | |
| MolWt | 331.4560000000001 | |
| ExactMolWt | 331.214743788 | |
| HeavyAtomCount | 24.0 | |
| HeavyAtomMolWt | 302.224 | |
| NumAromaticRings | 1.0 | |
KRICT