OpenMRA DB
Summary
| Substance name | 3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,8a-octahydronaphthalene | |
|---|---|---|
| CAS Number | 21539-56-0 | |
| Molecular weight (g/mol) | 271.401 | |
| SMILES | CCCCCCCCCCCC(=O)NCCC(=O)O | |
| Chemical Function | Cleaning agent; Surfactant (surface active agent) | |
| GHS classification | - | |
Substance information
| Substance Name | 3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,8a-octahydronaphthalene | |
|---|---|---|
| CAS Number | 21539-56-0 | |
| SMILES | CCCCCCCCCCCC(=O)NCCC(=O)O | |
| Chemical Function | Cleaning agent; Surfactant (surface active agent) | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (GOOD reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (GOOD reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 8504.47 mg/kg (MODERATE reliability) | |
| Skin Sensitization | Sensitizer (MODERATE reliability) | |
| Skin Irritation | NON-Sensitizer (GOOD reliability) | |
| Eye Irritation | IRRITANT (GOOD reliability) | |
| Estrogen Receptor-mediated effect | 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 | High (Class III) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 2.42 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 2.33 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 1.09 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 0.3459 mg/L (MODERATE reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.081 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.9873 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.3706 mg/L (LOW reliability) | |
| Bee acute toxicity | Moderate toxicity (between 1 and 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -1.952 (LOW reliability) | |
| Zebrafish embryo AC50 | 215.62 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | 3.96 (MODERATE reliability) | |
|---|---|---|
| Water solubility | 159.91 mg/L (MODERATE reliability) | |
| Vapour Pressure | -11.6704 (LOW reliability) | |
| Melting Point | 134.08 °C (LOW reliability) | |
| Hydrolysis | -0.718 (LOW reliability) | |
| Henry's Law | -9.5661 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.129 log units (LOW reliability) | |
| KOC model | 3.0816 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 224.1928094887362 | |
|---|---|---|
| NumHAcceptors | 2.0 | |
| NumHDonors | 2.0 | |
| FractionCSP3 | 0.8666666666666667 | |
| NumHeteroatoms | 4.0 | |
| NumRotatableBonds | 13.0 | |
| TPSA | 66.4 | |
| MolLogP | 3.498200000000002 | |
| MolWt | 271.401 | |
| ExactMolWt | 271.214743788 | |
| HeavyAtomCount | 19.0 | |
| HeavyAtomMolWt | 242.169 | |
| NumAromaticRings | 0.0 | |
KRICT