OpenMRA DB
Summary
| Substance name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-icosoxyoxane-3,4,5-triol | |
|---|---|---|
| CAS Number | 107-95-9 | |
| Molecular weight (g/mol) | 89.09399999999998 | |
| SMILES | C(CN)C(=O)O | |
| Chemical Function | Flavouring and nutrient; Humectant | |
| GHS classification | Not Classified | |
Substance information
| Substance Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-icosoxyoxane-3,4,5-triol | |
|---|---|---|
| CAS Number | 107-95-9 | |
| SMILES | C(CN)C(=O)O | |
| Chemical Function | Flavouring and nutrient; Humectant | |
| GHS classification | Not Classified | |
| GHS descriptions | Not Classified | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (LOW reliability) | |
| Carcinogenicity | Carcinogen (MODERATE reliability) | |
| Acute Toxicity (LD50) | 3007.63 mg/kg (GOOD reliability) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (MODERATE reliability) | |
| Eye Irritation | NOT IRRITANT (EXPERIMENTAL value) | |
| 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 | 20.09 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 1589.85 mg/L (MODERATE reliability) | |
| Daphnia Magna LC50 48h (EPA) | 180.71 mg/L (MODERATE reliability) | |
| Algae Acute (EC50) Toxicity | 12.13 mg/L (MODERATE reliability) | |
| Fish Chronic (NOEC) Toxicity | 14.82 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 3.87 mg/L (MODERATE reliability) | |
| Algae Chronic (NOEC) Toxicity | 2.44 mg/L (MODERATE reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -1.699 (LOW reliability) | |
| Zebrafish embryo AC50 | 1512.14 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -3.05 (EXPERIMENTAL value) | |
|---|---|---|
| Water solubility | 545665.43 mg/L (EXPERIMENTAL value) | |
| Vapour Pressure | -5.8863 (LOW reliability) | |
| Melting Point | 196 °C (EXPERIMENTAL value) | |
| Hydrolysis | -0.323 (LOW reliability) | |
| Henry's Law | -8.039 log atm-m3/mole (LOW reliability) | |
| KOA model | 6.9114 log units (LOW reliability) | |
| KOC model | 0.9823 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 44.0 | |
|---|---|---|
| NumHAcceptors | 2.0 | |
| NumHDonors | 2.0 | |
| FractionCSP3 | 0.6666666666666666 | |
| NumHeteroatoms | 3.0 | |
| NumRotatableBonds | 2.0 | |
| TPSA | 63.32000000000001 | |
| MolLogP | -0.5802 | |
| MolWt | 89.09399999999998 | |
| ExactMolWt | 89.047678464 | |
| HeavyAtomCount | 6.0 | |
| HeavyAtomMolWt | 82.03799999999998 | |
| NumAromaticRings | 0.0 | |
KRICT