OpenMRA DB
Summary
| Substance name | (2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid | |
|---|---|---|
| CAS Number | 13419-67-5 | |
| Molecular weight (g/mol) | 123.177 | |
| SMILES | CC(C(=O)O)S.N | |
| Chemical Function | Depilatory (EPA); Hair waving or straightening (EPA); Reducing agent | |
| GHS classification | H302; H315; H319 | |
Substance information
| Substance Name | (2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid | |
|---|---|---|
| CAS Number | 13419-67-5 | |
| SMILES | CC(C(=O)O)S.N | |
| Chemical Function | Depilatory (EPA); Hair waving or straightening (EPA); Reducing agent | |
| GHS classification | H302; H315; H319 | |
| GHS descriptions | H302: Harmful if swallowed [Warning Acute toxicity, oral]; H315: Causes skin irritation [Warning Skin corrosion/irritation]; H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation] | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (GOOD reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (LOW reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 1250.63 mg/kg (MODERATE reliability) | |
| Skin Sensitization | NON-Sensitizer (LOW reliability) | |
| Skin Irritation | NON-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 | HSE (LOW reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | Low (Class I) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 44.28 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 102.9 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 0.4039 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 7.9 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 9.85 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 1.09 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 6.08 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (LOW reliability) | |
| Earthworm Toxicity | -0.935 (LOW reliability) | |
| Zebrafish embryo AC50 | 2841.91 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 0.45 (GOOD reliability) | |
|---|---|---|
| Water solubility | 238960.01 mg/L (MODERATE reliability) | |
| Vapour Pressure | -4.9036 (LOW reliability) | |
| Melting Point | 11 °C (EXPERIMENTAL value) | |
| Hydrolysis | -0.348 (LOW reliability) | |
| Henry's Law | -8.0956 log atm-m3/mole (LOW reliability) | |
| KOA model | 4.2403 log units (LOW reliability) | |
| KOC model | 1.1646 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 51.05865002596163 | |
|---|---|---|
| NumHAcceptors | 3.0 | |
| NumHDonors | 3.0 | |
| FractionCSP3 | 0.6666666666666666 | |
| NumHeteroatoms | 4.0 | |
| NumRotatableBonds | 1.0 | |
| TPSA | 72.3 | |
| MolLogP | 0.5512999999999999 | |
| MolWt | 123.177 | |
| ExactMolWt | 123.035399528 | |
| HeavyAtomCount | 7.0 | |
| HeavyAtomMolWt | 114.105 | |
| NumAromaticRings | 0.0 | |
KRICT