OpenMRA DB
Summary
| Substance name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylidene-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate | |
|---|---|---|
| CAS Number | 89353-55-9 | |
| Molecular weight (g/mol) | 434.6180000000002 | |
| SMILES | CCCCCCCCCCCC(=O)N(C)CCC(=O)O.C(CO)N(CCO)CCO | |
| Chemical Function | Cleaning agent; Surfactant (surface active agent) | |
| GHS classification | - | |
Substance information
| Substance Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylidene-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate | |
|---|---|---|
| CAS Number | 89353-55-9 | |
| SMILES | CCCCCCCCCCCC(=O)N(C)CCC(=O)O.C(CO)N(CCO)CCO | |
| Chemical Function | Cleaning agent; Surfactant (surface active agent) | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (GOOD reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (GOOD reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | N/A | |
| Skin Sensitization | Sensitizer (MODERATE reliability) | |
| Skin Irritation | NON-Sensitizer (GOOD reliability) | |
| Eye Irritation | IRRITANT (GOOD reliability) | |
| Estrogen Receptor-mediated effect | 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 | High (Class III) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 1.82 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 2.61 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 1.03 mg/L (MODERATE reliability) | |
| Algae Acute (EC50) Toxicity | 0.5966 mg/L (MODERATE reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.0788 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.2613 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.2476 mg/L (LOW reliability) | |
| Bee acute toxicity | Moderate toxicity (between 1 and 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -1.469 (LOW reliability) | |
| Zebrafish embryo AC50 | 400.73 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | 4.17 (MODERATE reliability) | |
|---|---|---|
| Water solubility | 58.15 mg/L (MODERATE reliability) | |
| Vapour Pressure | -11.1286 (LOW reliability) | |
| Melting Point | 85.08 °C (LOW reliability) | |
| Hydrolysis | -0.342 (LOW reliability) | |
| Henry's Law | -8.4763 log atm-m3/mole (LOW reliability) | |
| KOA model | 10.9584 log units (LOW reliability) | |
| KOC model | 3.0273 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 349.9699375973561 | |
|---|---|---|
| NumHAcceptors | 6.0 | |
| NumHDonors | 4.0 | |
| FractionCSP3 | 0.9090909090909091 | |
| NumHeteroatoms | 8.0 | |
| NumRotatableBonds | 19.0 | |
| TPSA | 121.54 | |
| MolLogP | 2.105700000000001 | |
| MolWt | 434.6180000000002 | |
| ExactMolWt | 434.3355871919999 | |
| HeavyAtomCount | 30.0 | |
| HeavyAtomMolWt | 388.2500000000002 | |
| NumAromaticRings | 0.0 | |
KRICT