OpenMRA DB
Summary
| Substance name | 1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole | |
|---|---|---|
| CAS Number | 13100-82-8 | |
| Molecular weight (g/mol) | 169.158 | |
| SMILES | C(C(C(=O)O)N)S(=O)(=O)O | |
| Chemical Function | Softener and conditioner | |
| GHS classification | H315; H319; H335 | |
Substance information
| Substance Name | 1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole | |
|---|---|---|
| CAS Number | 13100-82-8 | |
| SMILES | C(C(C(=O)O)N)S(=O)(=O)O | |
| Chemical Function | Softener and conditioner | |
| 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 | Toxicant (LOW reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 4009.69 mg/kg (MODERATE reliability) | |
| Skin Sensitization | Sensitizer (MODERATE reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | NOT 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 (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 | 18.3 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 596.2 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 105.57 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 29.43 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 3.53 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 3.24 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 13.93 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (LOW reliability) | |
| Earthworm Toxicity | -1.942 (LOW reliability) | |
| Zebrafish embryo AC50 | 2564.01 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -5 (LOW reliability) | |
|---|---|---|
| Water solubility | 7890.39 mg/L (LOW reliability) | |
| Vapour Pressure | -9.2041 (LOW reliability) | |
| Melting Point | 155.4 °C (LOW reliability) | |
| Hydrolysis | 0.602 (LOW reliability) | |
| Henry's Law | -8.8092 log atm-m3/mole (LOW reliability) | |
| KOA model | 7.2588 log units (LOW reliability) | |
| KOC model | 1.6742 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 202.1928094887362 | |
|---|---|---|
| NumHAcceptors | 4.0 | |
| NumHDonors | 3.0 | |
| FractionCSP3 | 0.6666666666666666 | |
| NumHeteroatoms | 7.0 | |
| NumRotatableBonds | 3.0 | |
| TPSA | 117.69 | |
| MolLogP | -1.7139 | |
| MolWt | 169.158 | |
| ExactMolWt | 169.004493324 | |
| HeavyAtomCount | 10.0 | |
| HeavyAtomMolWt | 162.102 | |
| NumAromaticRings | 0.0 | |
KRICT