OpenMRA DB
Summary
| Substance name | (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol | |
|---|---|---|
| CAS Number | 17496-08-1 | |
| Molecular weight (g/mol) | 91.11 | |
| SMILES | CCC(=O)O.N | |
| Chemical Function | Preservative | |
| GHS classification | H314; H315; H318; H319; H335 | |
Substance information
| Substance Name | (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol | |
|---|---|---|
| CAS Number | 17496-08-1 | |
| SMILES | CCC(=O)O.N | |
| Chemical Function | Preservative | |
| GHS classification | H314; H315; H318; H319; H335 | |
| GHS descriptions | H314: Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]; H315: Causes skin irritation [Warning Skin corrosion/irritation]; H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]; H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335: May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (EXPERIMENTAL value) | |
|---|---|---|
| Developmental Toxicity | Toxicant (LOW reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 2629.03 mg/Kg (EXPERIMENTAL value) | |
| Skin Sensitization | NON-Sensitizer (GOOD reliability) | |
| Skin Irritation | NON-Sensitizer (GOOD reliability) | |
| Eye Irritation | IRRITANT (LOW reliability) | |
| Estrogen Receptor-mediated effect | Possible NON-active (GOOD reliability) | |
| Androgen Receptor-mediated effect | NON-active (GOOD reliability) | |
| Thyroid Receptor Alpha effect | Inactive (EXPERIMENTAL value) | |
| Thyroid Receptor Beta effect | Inactive (EXPERIMENTAL value) | |
| GlucocorticoidReceptor | Inactive (GOOD reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (EXPERIMENTAL value) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | Low (Class I) | |
| Hepatotoxicity | NON-Toxic (EXPERIMENTAL value) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 43.36 mg/L (GOOD reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 253.59 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 50.09 mg/L (EXPERIMENTAL value) | |
| Algae Acute (EC50) Toxicity | 2.02 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 4.34 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 2.53 mg/L (GOOD reliability) | |
| Algae Chronic (NOEC) Toxicity | 2.81 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -1.394 (LOW reliability) | |
| Zebrafish embryo AC50 | 1296.84 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 0.33 (EXPERIMENTAL value) | |
|---|---|---|
| Water solubility | 999446.59 mg/L (EXPERIMENTAL value) | |
| Vapour Pressure | -2.6732 (MODERATE reliability) | |
| Melting Point | -20.8 °C (EXPERIMENTAL value) | |
| Hydrolysis | -0.326 (LOW reliability) | |
| Henry's Law | -6.352 log atm-m3/mole (EXPERIMENTAL value) | |
| KOA model | 3.9454 log units (LOW reliability) | |
| KOC model | 1.0001 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 35.30296890880646 | |
|---|---|---|
| NumHAcceptors | 2.0 | |
| NumHDonors | 2.0 | |
| FractionCSP3 | 0.6666666666666666 | |
| NumHeteroatoms | 3.0 | |
| NumRotatableBonds | 1.0 | |
| TPSA | 72.3 | |
| MolLogP | 0.6429999999999999 | |
| MolWt | 91.11 | |
| ExactMolWt | 91.063328528 | |
| HeavyAtomCount | 6.0 | |
| HeavyAtomMolWt | 82.03800000000001 | |
| NumAromaticRings | 0.0 | |
KRICT