OpenMRA DB
Summary
| Substance name | 2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(dodecanoylamino)pentanedioic acid | |
|---|---|---|
| CAS Number | 22204-53-1 | |
| Molecular weight (g/mol) | 230.263 | |
| SMILES | C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O | |
| Chemical Function | Pharmaceutical (EPA); Softener and conditioner | |
| GHS classification | H301; H302; H315; H319; H335; H361 | |
Substance information
| Substance Name | 2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(dodecanoylamino)pentanedioic acid | |
|---|---|---|
| CAS Number | 22204-53-1 | |
| SMILES | C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O | |
| Chemical Function | Pharmaceutical (EPA); Softener and conditioner | |
| GHS classification | H301; H302; H315; H319; H335; H361 | |
| GHS descriptions | H301: Toxic if swallowed [Danger Acute toxicity, oral]; H302: Harmful if swallowed [Warning Acute toxicity, oral]; 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]; H361: Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (EXPERIMENTAL value) | |
|---|---|---|
| Developmental Toxicity | Toxicant (EXPERIMENTAL value) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 246.77 mg/Kg (EXPERIMENTAL value) | |
| Skin Sensitization | Sensitizer (MODERATE reliability) | |
| Skin Irritation | NON-Sensitizer (MODERATE reliability) | |
| Eye Irritation | NOT IRRITANT (MODERATE reliability) | |
| Estrogen Receptor-mediated effect | 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 | INA (LOW reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 2.86 mg/L (GOOD reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 8.49 mg/L (MODERATE reliability) | |
| Daphnia Magna LC50 48h (EPA) | 1.4 mg/L (MODERATE reliability) | |
| Algae Acute (EC50) Toxicity | 3.41 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.1036 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 1.54 mg/L (MODERATE reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.5985 mg/L (LOW reliability) | |
| Bee acute toxicity | Moderate toxicity (between 1 and 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -0.737 (LOW reliability) | |
| Zebrafish embryo AC50 | 3857.86 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | 3.18 (EXPERIMENTAL value) | |
|---|---|---|
| Water solubility | 15.89 mg/L (EXPERIMENTAL value) | |
| Vapour Pressure | -10.3302 (LOW reliability) | |
| Melting Point | 152 °C (EXPERIMENTAL value) | |
| Hydrolysis | 0.753 (LOW reliability) | |
| Henry's Law | -8.9711 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.7511 log units (LOW reliability) | |
| KOC model | 2.6997 log(L/Kg) (GOOD reliability) | |
Computed Properties
| BertzCT | 548.9669076838233 | |
|---|---|---|
| NumHAcceptors | 2.0 | |
| NumHDonors | 1.0 | |
| FractionCSP3 | 0.2142857142857143 | |
| NumHeteroatoms | 3.0 | |
| NumRotatableBonds | 3.0 | |
| TPSA | 46.53 | |
| MolLogP | 3.036500000000001 | |
| MolWt | 230.263 | |
| ExactMolWt | 230.094294308 | |
| HeavyAtomCount | 17.0 | |
| HeavyAtomMolWt | 216.151 | |
| NumAromaticRings | 2.0 | |
KRICT