OpenMRA DB
Summary
| Substance name | (1-pentylindol-3-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone | |
|---|---|---|
| CAS Number | 55819-53-9 | |
| Molecular weight (g/mol) | 458.7280000000002 | |
| SMILES | CCCCCCCCCCCCCCCCCC(=O)NCCCN(C)C.CC(C(=O)O)O | |
| Chemical Function | Anti-static agent; Softener and conditioner | |
| GHS classification | H315; H319 | |
Substance information
| Substance Name | (1-pentylindol-3-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone | |
|---|---|---|
| CAS Number | 55819-53-9 | |
| SMILES | CCCCCCCCCCCCCCCCCC(=O)NCCCN(C)C.CC(C(=O)O)O | |
| Chemical Function | Anti-static agent; Softener and conditioner | |
| GHS classification | H315; H319 | |
| GHS descriptions | H315: Causes skin irritation [Warning Skin corrosion/irritation]; H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation] | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (LOW reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 722.42 mg/kg (GOOD reliability) | |
| Skin Sensitization | Sensitizer (MODERATE reliability) | |
| Skin Irritation | NON-Sensitizer (GOOD reliability) | |
| Eye Irritation | IRRITANT (LOW reliability) | |
| Estrogen Receptor-mediated effect | NON-active (MODERATE 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 | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 0.8431 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 0.1396 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 0.0226 mg/L (MODERATE reliability) | |
| Algae Acute (EC50) Toxicity | 0.8689 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.0391 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.0785 mg/L (MODERATE reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.0485 mg/L (LOW reliability) | |
| Bee acute toxicity | Moderate toxicity (between 1 and 100 ?g/bee) (LOW reliability) | |
| Earthworm Toxicity | -3.285 (LOW reliability) | |
| Zebrafish embryo AC50 | 25.87 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 7.35 (LOW reliability) | |
|---|---|---|
| Water solubility | 5.92 mg/L (MODERATE reliability) | |
| Vapour Pressure | -12.4396 (LOW reliability) | |
| Melting Point | 63.35 °C (MODERATE reliability) | |
| Hydrolysis | 0.898 (LOW reliability) | |
| Henry's Law | -7.0847 log atm-m3/mole (LOW reliability) | |
| KOA model | 10.3906 log units (LOW reliability) | |
| KOC model | 4.1541 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 386.8424910217125 | |
|---|---|---|
| NumHAcceptors | 4.0 | |
| NumHDonors | 3.0 | |
| FractionCSP3 | 0.9230769230769231 | |
| NumHeteroatoms | 6.0 | |
| NumRotatableBonds | 21.0 | |
| TPSA | 89.87 | |
| MolLogP | 5.767600000000005 | |
| MolWt | 458.7280000000002 | |
| ExactMolWt | 458.4083582079999 | |
| HeavyAtomCount | 32.0 | |
| HeavyAtomMolWt | 404.2960000000002 | |
| NumAromaticRings | 0.0 | |
KRICT