OpenMRA DB
Summary
| Substance name | sodium;octanoate | |
|---|---|---|
| CAS Number | 39382-08-6 | |
| Molecular weight (g/mol) | 792.088999999999 | |
| SMILES | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCC | |
| Chemical Function | Softener and conditioner | |
| GHS classification | - | |
Substance information
| Substance Name | sodium;octanoate | |
|---|---|---|
| CAS Number | 39382-08-6 | |
| SMILES | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCC | |
| Chemical Function | Softener and conditioner | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (LOW reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | N/A | |
| Skin Sensitization | NON-Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (GOOD reliability) | |
| Estrogen Receptor-mediated effect | NON-active (GOOD reliability) | |
| Androgen Receptor-mediated effect | NON-active (MODERATE reliability) | |
| Thyroid Receptor Alpha effect | Inactive (GOOD reliability) | |
| Thyroid Receptor Beta effect | Inactive (GOOD reliability) | |
| GlucocorticoidReceptor | Inactive (GOOD reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (MODERATE reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Toxic (GOOD reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 1.74 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 0 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 0 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 2.27 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.3506 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.0246 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 1.11 mg/L (LOW reliability) | |
| Bee acute toxicity | N/A | |
| Earthworm Toxicity | -1.75 (LOW reliability) | |
| Zebrafish embryo AC50 | 10.82 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 11.22 (LOW reliability) | |
|---|---|---|
| Water solubility | 0.7713 mg/L (LOW reliability) | |
| Vapour Pressure | -13.7648 (LOW reliability) | |
| Melting Point | 123.13 °C (LOW reliability) | |
| Hydrolysis | 0.078 (LOW reliability) | |
| Henry's Law | -9.936 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.6109 log units (LOW reliability) | |
| KOC model | 4.3156 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 885.7143855964827 | |
|---|---|---|
| NumHAcceptors | 9.0 | |
| NumHDonors | 3.0 | |
| FractionCSP3 | 0.9285714285714286 | |
| NumHeteroatoms | 12.0 | |
| NumRotatableBonds | 42.0 | |
| TPSA | 171.68 | |
| MolLogP | 11.50989999999999 | |
| MolWt | 792.088999999999 | |
| ExactMolWt | 791.5676344539999 | |
| HeavyAtomCount | 54.0 | |
| HeavyAtomMolWt | 709.4329999999998 | |
| NumAromaticRings | 0.0 | |
KRICT