OpenMRA DB
Summary
| Substance name | sodium;2-dodecanoyloxypropane-1-sulfonate | |
|---|---|---|
| CAS Number | 94050-90-5 | |
| Molecular weight (g/mol) | 182.175 | |
| SMILES | C[C@H](C(=O)O)OC1=CC=C(C=C1)O | |
| Chemical Function | Softener and conditioner | |
| GHS classification | H318 | |
Substance information
| Substance Name | sodium;2-dodecanoyloxypropane-1-sulfonate | |
|---|---|---|
| CAS Number | 94050-90-5 | |
| SMILES | C[C@H](C(=O)O)OC1=CC=C(C=C1)O | |
| Chemical Function | Softener and conditioner | |
| GHS classification | H318 | |
| GHS descriptions | H318: Causes serious eye damage [Danger Serious eye damage/eye irritation] | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (GOOD reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (MODERATE reliability) | |
| Carcinogenicity | NON-Carcinogen (GOOD reliability) | |
| Acute Toxicity (LD50) | 1588.39 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 | 29.72 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 63.3 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 232.82 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 6.54 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.8702 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 4.98 mg/L (MODERATE reliability) | |
| Algae Chronic (NOEC) Toxicity | 13.78 mg/L (LOW reliability) | |
| Bee acute toxicity | Moderate toxicity (between 1 and 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -0.639 (LOW reliability) | |
| Zebrafish embryo AC50 | 4056.81 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | 1.27 (GOOD reliability) | |
|---|---|---|
| Water solubility | 1904.54 mg/L (GOOD reliability) | |
| Vapour Pressure | -9.1443 (LOW reliability) | |
| Melting Point | 144.1 °C (MODERATE reliability) | |
| Hydrolysis | 0.38 (LOW reliability) | |
| Henry's Law | -8.658 log atm-m3/mole (LOW reliability) | |
| KOA model | 7.9278 log units (LOW reliability) | |
| KOC model | 2.0335 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 279.4115494596118 | |
|---|---|---|
| NumHAcceptors | 3.0 | |
| NumHDonors | 2.0 | |
| FractionCSP3 | 0.2222222222222222 | |
| NumHeteroatoms | 4.0 | |
| NumRotatableBonds | 3.0 | |
| TPSA | 66.76 | |
| MolLogP | 1.2441 | |
| MolWt | 182.175 | |
| ExactMolWt | 182.0579088 | |
| HeavyAtomCount | 13.0 | |
| HeavyAtomMolWt | 172.095 | |
| NumAromaticRings | 1.0 | |
KRICT