OpenMRA DB
Summary
| Substance name | - | |
|---|---|---|
| CAS Number | 1268868-51-4 | |
| Molecular weight (g/mol) | 235.217 | |
| SMILES | C([C@@H](C(=O)O)NC(=O)C=O)SCC(=O)O | |
| Chemical Function | Anti-static agent; Hair waving or straightening (EPA) | |
| GHS classification | H315; H317; H318 | |
Substance information
| Substance Name | - | |
|---|---|---|
| CAS Number | 1268868-51-4 | |
| SMILES | C([C@@H](C(=O)O)NC(=O)C=O)SCC(=O)O | |
| Chemical Function | Anti-static agent; Hair waving or straightening (EPA) | |
| GHS classification | H315; H317; H318 | |
| GHS descriptions | H315: Causes skin irritation [Warning Skin corrosion/irritation]; H317: May cause an allergic skin reaction [Warning Sensitization, Skin]; H318: Causes serious eye damage [Danger Serious eye damage/eye irritation] | |
Human Toxicity
| Mutagenicity (Ames test) | Mutagenic (LOW reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (MODERATE reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | N/A | |
| Skin Sensitization | 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 (MODERATE 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 | NON-Toxic (LOW reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 4.21 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 25.22 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 972.78 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 0.9012 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.2536 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 5.13 mg/L (MODERATE reliability) | |
| Algae Chronic (NOEC) Toxicity | 1.62 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (LOW reliability) | |
| Earthworm Toxicity | -0.702 (LOW reliability) | |
| Zebrafish embryo AC50 | 2804.37 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -1.79 (LOW reliability) | |
|---|---|---|
| Water solubility | 14033.67 mg/L (LOW reliability) | |
| Vapour Pressure | -10.6047 (LOW reliability) | |
| Melting Point | 208.08 °C (MODERATE reliability) | |
| Hydrolysis | -0.27 (LOW reliability) | |
| Henry's Law | -10.9789 log atm-m3/mole (LOW reliability) | |
| KOA model | 8.5322 log units (LOW reliability) | |
| KOC model | 1.2861 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 255.2118756352258 | |
|---|---|---|
| NumHAcceptors | 5.0 | |
| NumHDonors | 3.0 | |
| FractionCSP3 | 0.4285714285714285 | |
| NumHeteroatoms | 8.0 | |
| NumRotatableBonds | 7.0 | |
| TPSA | 120.77 | |
| MolLogP | -1.4275 | |
| MolWt | 235.217 | |
| ExactMolWt | 235.015058008 | |
| HeavyAtomCount | 15.0 | |
| HeavyAtomMolWt | 226.145 | |
| NumAromaticRings | 0.0 | |
KRICT