OpenMRA DB
Summary
| Substance name | trisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxylato-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate | |
|---|---|---|
| CAS Number | 1190427-41-8 | |
| Molecular weight (g/mol) | 237.255 | |
| SMILES | CC(=O)NC1=CC=C(C=C1)C[C@H](C(=O)O)OC | |
| Chemical Function | Softener and conditioner | |
| GHS classification | - | |
Substance information
| Substance Name | trisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxylato-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate | |
|---|---|---|
| CAS Number | 1190427-41-8 | |
| SMILES | CC(=O)NC1=CC=C(C=C1)C[C@H](C(=O)O)OC | |
| Chemical Function | Softener and conditioner | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (GOOD reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (MODERATE reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 6509.14 mg/kg (MODERATE reliability) | |
| Skin Sensitization | Sensitizer (GOOD reliability) | |
| Skin Irritation | Sensitizer (LOW reliability) | |
| Eye Irritation | 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 | 8.68 mg/L (GOOD reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 16.11 mg/L (MODERATE reliability) | |
| Daphnia Magna LC50 48h (EPA) | 20.21 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 35.14 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.7162 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 2.38 mg/L (GOOD reliability) | |
| Algae Chronic (NOEC) Toxicity | 3.44 mg/L (LOW reliability) | |
| Bee acute toxicity | Strong toxicity (lower than 1 ?g/bee) (LOW reliability) | |
| Earthworm Toxicity | -1.429 (LOW reliability) | |
| Zebrafish embryo AC50 | 393.25 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | 2.61 (GOOD reliability) | |
|---|---|---|
| Water solubility | 1572.77 mg/L (GOOD reliability) | |
| Vapour Pressure | -3.0021 (MODERATE reliability) | |
| Melting Point | -48.38 °C (LOW reliability) | |
| Hydrolysis | 1.218 (LOW reliability) | |
| Henry's Law | -3.3664 log atm-m3/mole (MODERATE reliability) | |
| KOA model | 4.4981 log units (MODERATE reliability) | |
| KOC model | 1.9703 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 381.0042667946855 | |
|---|---|---|
| NumHAcceptors | 3.0 | |
| NumHDonors | 2.0 | |
| FractionCSP3 | 0.3333333333333333 | |
| NumHeteroatoms | 5.0 | |
| NumRotatableBonds | 5.0 | |
| TPSA | 75.63000000000001 | |
| MolLogP | 1.2871 | |
| MolWt | 237.255 | |
| ExactMolWt | 237.10010796 | |
| HeavyAtomCount | 17.0 | |
| HeavyAtomMolWt | 222.135 | |
| NumAromaticRings | 1.0 | |
KRICT