OpenMRA DB
Summary
| Substance name | 1-(2-hydroxypropoxy)propan-2-ol | |
|---|---|---|
| CAS Number | 594-61-6 | |
| Molecular weight (g/mol) | 104.105 | |
| SMILES | CC(C)(C(=O)O)O | |
| Chemical Function | Deodorizer | |
| GHS classification | H315; H318; H335 | |
Substance information
| Substance Name | 1-(2-hydroxypropoxy)propan-2-ol | |
|---|---|---|
| CAS Number | 594-61-6 | |
| SMILES | CC(C)(C(=O)O)O | |
| Chemical Function | Deodorizer | |
| GHS classification | H315; H318; H335 | |
| GHS descriptions | H315: Causes skin irritation [Warning Skin corrosion/irritation]; H318: Causes serious eye damage [Danger 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 (LOW reliability) | |
| Carcinogenicity | Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 2478.07 mg/kg (GOOD reliability) | |
| Skin Sensitization | NON-Sensitizer (GOOD 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 (GOOD reliability) | |
| Thyroid Receptor Alpha effect | Inactive (EXPERIMENTAL value) | |
| Thyroid Receptor Beta effect | Inactive (EXPERIMENTAL value) | |
| 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 | 43.59 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 491.24 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 1596.27 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 17.25 mg/L (MODERATE reliability) | |
| Fish Chronic (NOEC) Toxicity | 17.3 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 4.11 mg/L (MODERATE reliability) | |
| Algae Chronic (NOEC) Toxicity | 10.05 mg/L (MODERATE reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -1.301 (LOW reliability) | |
| Zebrafish embryo AC50 | 2805.44 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -0.2 (MODERATE reliability) | |
|---|---|---|
| Water solubility | 382137.76 mg/L (MODERATE reliability) | |
| Vapour Pressure | -4.939 (EXPERIMENTAL value) | |
| Melting Point | 79 °C (EXPERIMENTAL value) | |
| Hydrolysis | -0.976 (LOW reliability) | |
| Henry's Law | -7.216 log atm-m3/mole (LOW reliability) | |
| KOA model | 6.7742 log units (LOW reliability) | |
| KOC model | 0.9814 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 72.52932501298082 | |
|---|---|---|
| NumHAcceptors | 2.0 | |
| NumHDonors | 2.0 | |
| FractionCSP3 | 0.75 | |
| NumHeteroatoms | 3.0 | |
| NumRotatableBonds | 1.0 | |
| TPSA | 57.53 | |
| MolLogP | -0.1581 | |
| MolWt | 104.105 | |
| ExactMolWt | 104.047344116 | |
| HeavyAtomCount | 7.0 | |
| HeavyAtomMolWt | 96.04099999999998 | |
| NumAromaticRings | 0.0 | |
KRICT