OpenMRA DB
Summary
| Substance name | butan-1-ol | |
|---|---|---|
| CAS Number | 14960-08-8 | |
| Molecular weight (g/mol) | 285.4719999999999 | |
| SMILES | CCCCCCCCCCCCCCNCCC(=O)O | |
| Chemical Function | Anti-static agent; Cleaning agent; Foamant; Softener and conditioner; Surfactant (surface active agent) | |
| GHS classification | - | |
Substance information
| Substance Name | butan-1-ol | |
|---|---|---|
| CAS Number | 14960-08-8 | |
| SMILES | CCCCCCCCCCCCCCNCCC(=O)O | |
| Chemical Function | Anti-static agent; Cleaning agent; Foamant; Softener and conditioner; 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) | N/A | |
| Skin Sensitization | Sensitizer (MODERATE reliability) | |
| Skin Irritation | NON-Sensitizer (GOOD reliability) | |
| Eye Irritation | IRRITANT (MODERATE reliability) | |
| Estrogen Receptor-mediated effect | Possible NON-active (GOOD reliability) | |
| Androgen Receptor-mediated effect | NON-active (LOW 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 | 0.5996 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 0.5612 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 0.3102 mg/L (MODERATE reliability) | |
| Algae Acute (EC50) Toxicity | 0.1787 mg/L (MODERATE reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.0343 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.2095 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.0516 mg/L (LOW reliability) | |
| Bee acute toxicity | Moderate toxicity (between 1 and 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -2.111 (LOW reliability) | |
| Zebrafish embryo AC50 | 97.3 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 2.76 (LOW reliability) | |
|---|---|---|
| Water solubility | 164.32 mg/L (MODERATE reliability) | |
| Vapour Pressure | -11.0472 (LOW reliability) | |
| Melting Point | 79.99 °C (LOW reliability) | |
| Hydrolysis | -0.026 (LOW reliability) | |
| Henry's Law | -8.1799 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.0944 log units (LOW reliability) | |
| KOC model | 3.3727 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 192.214991220041 | |
|---|---|---|
| NumHAcceptors | 2.0 | |
| NumHDonors | 2.0 | |
| FractionCSP3 | 0.9411764705882353 | |
| NumHeteroatoms | 3.0 | |
| NumRotatableBonds | 16.0 | |
| TPSA | 49.33 | |
| MolLogP | 4.751800000000003 | |
| MolWt | 285.4719999999999 | |
| ExactMolWt | 285.26677936 | |
| HeavyAtomCount | 20.0 | |
| HeavyAtomMolWt | 250.192 | |
| NumAromaticRings | 0.0 | |
KRICT