OpenMRA DB
Summary
| Substance name | potassium;dodecanoate | |
|---|---|---|
| CAS Number | 58809-73-7 | |
| Molecular weight (g/mol) | 120.173 | |
| SMILES | CC(C(=O)O)SC | |
| Chemical Function | Flavouring and nutrient | |
| GHS classification | Not Classified | |
Substance information
| Substance Name | potassium;dodecanoate | |
|---|---|---|
| CAS Number | 58809-73-7 | |
| SMILES | CC(C(=O)O)SC | |
| Chemical Function | Flavouring and nutrient | |
| GHS classification | Not Classified | |
| GHS descriptions | Not Classified | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (LOW reliability) | |
| Carcinogenicity | Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | N/A | |
| Skin Sensitization | NON-Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | IRRITANT (MODERATE reliability) | |
| Estrogen Receptor-mediated effect | Not predicted (LOW 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 | HSE (LOW reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 19.48 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 7.58 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 7.33 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 9.58 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 4.16 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 4.73 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 29.71 mg/L (LOW reliability) | |
| Bee acute toxicity | N/A | |
| Earthworm Toxicity | -5.147 (LOW reliability) | |
| Zebrafish embryo AC50 | 4489.69 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -2.19 (LOW reliability) | |
|---|---|---|
| Water solubility | 130998.22 mg/L (LOW reliability) | |
| Vapour Pressure | -1.5978 (LOW reliability) | |
| Melting Point | -68.77 °C (MODERATE reliability) | |
| Hydrolysis | 2.142 (LOW reliability) | |
| Henry's Law | [Error] | |
| KOA model | 2.5553 log units (LOW reliability) | |
| KOC model | [Error] | |
Computed Properties
| BertzCT | 62.43856189774725 | |
|---|---|---|
| NumHAcceptors | 2.0 | |
| NumHDonors | 1.0 | |
| FractionCSP3 | 0.75 | |
| NumHeteroatoms | 3.0 | |
| NumRotatableBonds | 2.0 | |
| TPSA | 37.3 | |
| MolLogP | 0.8225 | |
| MolWt | 120.173 | |
| ExactMolWt | 120.024500496 | |
| HeavyAtomCount | 7.0 | |
| HeavyAtomMolWt | 112.109 | |
| NumAromaticRings | 0.0 | |
KRICT