OpenMRA DB
Summary
| Substance name | propane | |
|---|---|---|
| CAS Number | 13794-15-5 | |
| Molecular weight (g/mol) | 196.202 | |
| SMILES | CC(C(=O)O)OC1=CC=C(C=C1)OC | |
| Chemical Function | Flavouring and nutrient | |
| GHS classification | H315; H319; H335 | |
Substance information
| Substance Name | propane | |
|---|---|---|
| CAS Number | 13794-15-5 | |
| SMILES | CC(C(=O)O)OC1=CC=C(C=C1)OC | |
| Chemical Function | Flavouring and nutrient | |
| GHS classification | H315; H319; H335 | |
| GHS descriptions | H315: Causes skin irritation [Warning Skin corrosion/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 (GOOD reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (MODERATE reliability) | |
| Carcinogenicity | Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 2002.68 mg/kg (GOOD reliability) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (LOW 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 | 25.08 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 44.65 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 8.95 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 3.72 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.6511 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 1.78 mg/L (MODERATE reliability) | |
| Algae Chronic (NOEC) Toxicity | 6.9 mg/L (LOW reliability) | |
| Bee acute toxicity | Moderate toxicity (between 1 and 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -0.695 (LOW reliability) | |
| Zebrafish embryo AC50 | 1712.08 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | 1.83 (MODERATE reliability) | |
|---|---|---|
| Water solubility | 1615.24 mg/L (GOOD reliability) | |
| Vapour Pressure | -8.744 (MODERATE reliability) | |
| Melting Point | 106.21 °C (MODERATE reliability) | |
| Hydrolysis | 0.547 (LOW reliability) | |
| Henry's Law | -8.7892 log atm-m3/mole (LOW reliability) | |
| KOA model | 8.4451 log units (LOW reliability) | |
| KOC model | 1.9139 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 292.3192784502822 | |
|---|---|---|
| NumHAcceptors | 3.0 | |
| NumHDonors | 1.0 | |
| FractionCSP3 | 0.3 | |
| NumHeteroatoms | 4.0 | |
| NumRotatableBonds | 4.0 | |
| TPSA | 55.76000000000001 | |
| MolLogP | 1.5471 | |
| MolWt | 196.202 | |
| ExactMolWt | 196.073558864 | |
| HeavyAtomCount | 14.0 | |
| HeavyAtomMolWt | 184.106 | |
| NumAromaticRings | 1.0 | |
KRICT