OpenMRA DB
Summary
| Substance name | 4-[4-(hydrazinesulfonyl)phenoxy]benzenesulfonohydrazide | |
|---|---|---|
| CAS Number | 616-91-1 | |
| Molecular weight (g/mol) | 163.198 | |
| SMILES | CC(=O)N[C@@H](CS)C(=O)O | |
| Chemical Function | Antioxidant; Softener and conditioner | |
| GHS classification | H319 | |
Substance information
| Substance Name | 4-[4-(hydrazinesulfonyl)phenoxy]benzenesulfonohydrazide | |
|---|---|---|
| CAS Number | 616-91-1 | |
| SMILES | CC(=O)N[C@@H](CS)C(=O)O | |
| Chemical Function | Antioxidant; Softener and conditioner | |
| GHS classification | H319 | |
| GHS descriptions | H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation] | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (LOW reliability) | |
| Carcinogenicity | Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 4840 mg/kg (GOOD reliability) | |
| Skin Sensitization | NON-Sensitizer (LOW reliability) | |
| Skin Irritation | Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (MODERATE reliability) | |
| Estrogen Receptor-mediated effect | Possible NON-active (LOW 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 | Low (Class I) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 17.06 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 26.01 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 0.0626 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 12.25 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 12.18 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.242 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 3.75 mg/L (LOW reliability) | |
| Bee acute toxicity | N/A | |
| Earthworm Toxicity | -1.908 (LOW reliability) | |
| Zebrafish embryo AC50 | 1054.43 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 2.58 (MODERATE reliability) | |
|---|---|---|
| Water solubility | 12898.55 mg/L (LOW reliability) | |
| Vapour Pressure | -2.2109 (MODERATE reliability) | |
| Melting Point | -42.7 °C (LOW reliability) | |
| Hydrolysis | 0.486 (LOW reliability) | |
| Henry's Law | -1.4925 log atm-m3/mole (LOW reliability) | |
| KOA model | 3.0936 log units (LOW reliability) | |
| KOC model | 2.0224 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 130.9737366025116 | |
|---|---|---|
| NumHAcceptors | 3.0 | |
| NumHDonors | 3.0 | |
| FractionCSP3 | 0.6 | |
| NumHeteroatoms | 5.0 | |
| NumRotatableBonds | 3.0 | |
| TPSA | 66.4 | |
| MolLogP | -0.4945 | |
| MolWt | 163.198 | |
| ExactMolWt | 163.030314148 | |
| HeavyAtomCount | 10.0 | |
| HeavyAtomMolWt | 154.126 | |
| NumAromaticRings | 0.0 | |
KRICT