OpenMRA DB
Summary
| Substance name | diazanium;iron(2+);disulfate | |
|---|---|---|
| CAS Number | 214047-00-4 | |
| Molecular weight (g/mol) | 802.068 | |
| SMILES | CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O | |
| Chemical Function | Softener and conditioner | |
| GHS classification | Not Classified | |
Substance information
| Substance Name | diazanium;iron(2+);disulfate | |
|---|---|---|
| CAS Number | 214047-00-4 | |
| SMILES | CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O | |
| Chemical Function | Softener and conditioner | |
| GHS classification | Not Classified | |
| GHS descriptions | Not Classified | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (LOW reliability) | |
| Carcinogenicity | Carcinogen (MODERATE reliability) | |
| Acute Toxicity (LD50) | 354.14 mg/kg (MODERATE reliability) | |
| Skin Sensitization | NON-Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (MODERATE reliability) | |
| Eye Irritation | 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 | Toxic (GOOD reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 7.06 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 0.1356 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 0.7813 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 34.37 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.6305 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.4661 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 3.02 mg/L (LOW reliability) | |
| Bee acute toxicity | N/A | |
| Earthworm Toxicity | -2.365 (LOW reliability) | |
| Zebrafish embryo AC50 | 61.95 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 3.78 (MODERATE reliability) | |
|---|---|---|
| Water solubility | 46.73 mg/L (LOW reliability) | |
| Vapour Pressure | -8.6785 (LOW reliability) | |
| Melting Point | 189.65 °C (LOW reliability) | |
| Hydrolysis | -0.129 (LOW reliability) | |
| Henry's Law | -10.5985 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.6152 log units (LOW reliability) | |
| KOC model | 4.2124 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 1061.59645914341 | |
|---|---|---|
| NumHAcceptors | 11.0 | |
| NumHDonors | 11.0 | |
| FractionCSP3 | 0.8461538461538461 | |
| NumHeteroatoms | 17.0 | |
| NumRotatableBonds | 35.0 | |
| TPSA | 295.53 | |
| MolLogP | 0.9882000000000095 | |
| MolWt | 802.068 | |
| ExactMolWt | 801.5575415999999 | |
| HeavyAtomCount | 56.0 | |
| HeavyAtomMolWt | 726.468 | |
| NumAromaticRings | 0.0 | |
KRICT