OpenMRA DB
Summary
| Substance name | - | |
|---|---|---|
| CAS Number | 2002-22-4 | |
| Molecular weight (g/mol) | 187.224 | |
| SMILES | C1=C(NC(=S)N1)C[C@@H](C(=O)O)N | |
| Chemical Function | Antioxidant; Bleaching agent; Chelating agent | |
| GHS classification | H302; H315; H317; H319; H335 | |
Substance information
| Substance Name | - | |
|---|---|---|
| CAS Number | 2002-22-4 | |
| SMILES | C1=C(NC(=S)N1)C[C@@H](C(=O)O)N | |
| Chemical Function | Antioxidant; Bleaching agent; Chelating agent | |
| GHS classification | H302; H315; H317; H319; H335 | |
| GHS descriptions | H302: Harmful if swallowed [Warning Acute toxicity, oral]; H315: Causes skin irritation [Warning Skin corrosion/irritation]; H317: May cause an allergic skin reaction [Warning Sensitization, Skin]; 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 (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (GOOD reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | N/A | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (MODERATE reliability) | |
| Estrogen Receptor-mediated effect | 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 | HSE (LOW reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 12.61 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 998.37 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 135.99 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 25.18 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.9492 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 5.3 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 4.87 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -1.808 (LOW reliability) | |
| Zebrafish embryo AC50 | 352.25 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -3.98 (LOW reliability) | |
|---|---|---|
| Water solubility | 1845.71 mg/L (MODERATE reliability) | |
| Vapour Pressure | -11.4732 (MODERATE reliability) | |
| Melting Point | 232.21 °C (MODERATE reliability) | |
| Hydrolysis | 1.738 (LOW reliability) | |
| Henry's Law | -10.4217 log atm-m3/mole (LOW reliability) | |
| KOA model | 8.4038 log units (LOW reliability) | |
| KOC model | 1.7313 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 308.7793429395311 | |
|---|---|---|
| NumHAcceptors | 3.0 | |
| NumHDonors | 4.0 | |
| FractionCSP3 | 0.3333333333333333 | |
| NumHeteroatoms | 6.0 | |
| NumRotatableBonds | 3.0 | |
| TPSA | 94.89999999999999 | |
| MolLogP | 0.02668999999999994 | |
| MolWt | 187.224 | |
| ExactMolWt | 187.041547528 | |
| HeavyAtomCount | 12.0 | |
| HeavyAtomMolWt | 178.152 | |
| NumAromaticRings | 1.0 | |
KRICT