OpenMRA DB
Summary
| Substance name | - | |
|---|---|---|
| CAS Number | 67874-80-0 | |
| Molecular weight (g/mol) | 228.3759999999999 | |
| SMILES | CCCC(=O)OCCC(C)CCCC(C)C | |
| Chemical Function | Fragrance | |
| GHS classification | - | |
Substance information
| Substance Name | - | |
|---|---|---|
| CAS Number | 67874-80-0 | |
| SMILES | CCCC(=O)OCCC(C)CCCC(C)C | |
| Chemical Function | Fragrance | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (GOOD reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (LOW reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 13384.03 mg/kg (MODERATE reliability) | |
| Skin Sensitization | Sensitizer (GOOD 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 (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 | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 1.89 mg/L (GOOD reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 1.02 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 4.79 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 0.7362 mg/L (MODERATE reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.0794 mg/L (MODERATE reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.1994 mg/L (GOOD reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.3028 mg/L (MODERATE reliability) | |
| Bee acute toxicity | Moderate toxicity (between 1 and 100 ?g/bee) (LOW reliability) | |
| Earthworm Toxicity | -2.213 (LOW reliability) | |
| Zebrafish embryo AC50 | 1020.06 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | 5.63 (GOOD reliability) | |
|---|---|---|
| Water solubility | 1.84 mg/L (MODERATE reliability) | |
| Vapour Pressure | -5.1764 (MODERATE reliability) | |
| Melting Point | -40.98 °C (MODERATE reliability) | |
| Hydrolysis | 0.149 (LOW reliability) | |
| Henry's Law | -3.8218 log atm-m3/mole (MODERATE reliability) | |
| KOA model | 6.9038 log units (LOW reliability) | |
| KOC model | 3.078 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 166.8771237954945 | |
|---|---|---|
| NumHAcceptors | 2.0 | |
| NumHDonors | 0.0 | |
| FractionCSP3 | 0.9285714285714286 | |
| NumHeteroatoms | 2.0 | |
| NumRotatableBonds | 9.0 | |
| TPSA | 26.3 | |
| MolLogP | 4.182200000000003 | |
| MolWt | 228.3759999999999 | |
| ExactMolWt | 228.208930136 | |
| HeavyAtomCount | 16.0 | |
| HeavyAtomMolWt | 200.152 | |
| NumAromaticRings | 0.0 | |
KRICT