OpenMRA DB
Summary
| Substance name | tetrasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;trihydrate | |
|---|---|---|
| CAS Number | 60-18-4 | |
| Molecular weight (g/mol) | 181.191 | |
| SMILES | C1=CC(=CC=C1C[C@@H](C(=O)O)N)O | |
| Chemical Function | Anti-static agent; Deodorizer; Flavouring and nutrient; Fragrance; Softener and conditioner | |
| GHS classification | H315; H319; H335 | |
Substance information
| Substance Name | tetrasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;trihydrate | |
|---|---|---|
| CAS Number | 60-18-4 | |
| SMILES | C1=CC(=CC=C1C[C@@H](C(=O)O)N)O | |
| Chemical Function | Anti-static agent; Deodorizer; Flavouring and nutrient; Fragrance; Softener and conditioner | |
| GHS classification | H315; H319; H335 | |
| GHS descriptions | H315: Causes skin irritation [Warning Skin corrosion/irritation]; 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 (MODERATE reliability) | |
| Acute Toxicity (LD50) | 4110.07 mg/kg (MODERATE reliability) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (MODERATE reliability) | |
| Eye Irritation | NOT IRRITANT (GOOD reliability) | |
| Estrogen Receptor-mediated effect | Possible NON-active (MODERATE reliability) | |
| Androgen Receptor-mediated effect | NON-active (GOOD reliability) | |
| Thyroid Receptor Alpha effect | Inactive (EXPERIMENTAL value) | |
| Thyroid Receptor Beta effect | Inactive (EXPERIMENTAL value) | |
| GlucocorticoidReceptor | Inactive (GOOD reliability) | |
| Thyroperoxidase Inhibitory Activity | HSE (MODERATE reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | Low (Class I) | |
| Hepatotoxicity | Toxic (EXPERIMENTAL value) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 33.72 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 183.79 mg/L (MODERATE reliability) | |
| Daphnia Magna LC50 48h (EPA) | 115.4 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 5.32 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.9029 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 6.15 mg/L (MODERATE reliability) | |
| Algae Chronic (NOEC) Toxicity | 3.59 mg/L (LOW reliability) | |
| Bee acute toxicity | Moderate toxicity (between 1 and 100 ?g/bee) (LOW reliability) | |
| Earthworm Toxicity | -0.825 (LOW reliability) | |
| Zebrafish embryo AC50 | 1830.17 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -2.15 (EXPERIMENTAL value) | |
|---|---|---|
| Water solubility | 478.83 mg/L (EXPERIMENTAL value) | |
| Vapour Pressure | -9.4471 (LOW reliability) | |
| Melting Point | 316.667 °C (EXPERIMENTAL value) | |
| Hydrolysis | 0.324 (LOW reliability) | |
| Henry's Law | -8.4212 log atm-m3/mole (LOW reliability) | |
| KOA model | 8.3177 log units (LOW reliability) | |
| KOC model | 1.5027 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 279.4115494596118 | |
|---|---|---|
| NumHAcceptors | 3.0 | |
| NumHDonors | 3.0 | |
| FractionCSP3 | 0.2222222222222222 | |
| NumHeteroatoms | 4.0 | |
| NumRotatableBonds | 3.0 | |
| TPSA | 83.55 | |
| MolLogP | 0.3465999999999994 | |
| MolWt | 181.191 | |
| ExactMolWt | 181.073893212 | |
| HeavyAtomCount | 13.0 | |
| HeavyAtomMolWt | 170.103 | |
| NumAromaticRings | 1.0 | |
KRICT