OpenMRA DB
Summary
| Substance name | tetrasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate | |
|---|---|---|
| CAS Number | 9001-73-4 | |
| Molecular weight (g/mol) | 226.236 | |
| SMILES | C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN | |
| Chemical Function | Anti-static agent; Chemical reaction regulator; Processing aids not otherwise specified; Softener and conditioner; Surface modifier; Thickening agent | |
| GHS classification | H334 | |
Substance information
| Substance Name | tetrasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate | |
|---|---|---|
| CAS Number | 9001-73-4 | |
| SMILES | C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN | |
| Chemical Function | Anti-static agent; Chemical reaction regulator; Processing aids not otherwise specified; Softener and conditioner; Surface modifier; Thickening agent | |
| GHS classification | H334 | |
| GHS descriptions | H334: May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory] | |
Human Toxicity
| Mutagenicity (Ames test) | Mutagenic (LOW reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (GOOD reliability) | |
| Carcinogenicity | 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 | 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 (MODERATE reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Toxic (MODERATE reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 4.61 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 2340.57 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 117.88 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 5.02 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.2552 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 11.77 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 1.04 mg/L (LOW reliability) | |
| Bee acute toxicity | Moderate toxicity (between 1 and 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -2.337 (LOW reliability) | |
| Zebrafish embryo AC50 | 1760.17 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -1.81 (MODERATE reliability) | |
|---|---|---|
| Water solubility | 3505.42 mg/L (LOW reliability) | |
| Vapour Pressure | -11.8389 (LOW reliability) | |
| Melting Point | 230.8 °C (LOW reliability) | |
| Hydrolysis | -0.448 (LOW reliability) | |
| Henry's Law | -9.4317 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.3849 log units (LOW reliability) | |
| KOC model | 1.545 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 326.9301005382784 | |
|---|---|---|
| NumHAcceptors | 4.0 | |
| NumHDonors | 4.0 | |
| FractionCSP3 | 0.4444444444444444 | |
| NumHeteroatoms | 7.0 | |
| NumRotatableBonds | 6.0 | |
| TPSA | 121.1 | |
| MolLogP | -1.129599999999999 | |
| MolWt | 226.236 | |
| ExactMolWt | 226.106590308 | |
| HeavyAtomCount | 16.0 | |
| HeavyAtomMolWt | 212.124 | |
| NumAromaticRings | 1.0 | |
KRICT