OpenMRA DB
Summary
| Substance name | 2-methoxyethanol | |
|---|---|---|
| CAS Number | 69898-44-8 | |
| Molecular weight (g/mol) | 456.7120000000002 | |
| SMILES | CCCCCCCC/C=C\CCCCCCCC(=O)NCCCN(C)C.CC(C(=O)O)O | |
| Chemical Function | Anti-static agent; Softener and conditioner | |
| GHS classification | - | |
Substance information
| Substance Name | 2-methoxyethanol | |
|---|---|---|
| CAS Number | 69898-44-8 | |
| SMILES | CCCCCCCC/C=C\CCCCCCCC(=O)NCCCN(C)C.CC(C(=O)O)O | |
| Chemical Function | Anti-static agent; Softener and conditioner | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (GOOD reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (LOW reliability) | |
| Carcinogenicity | NON-Carcinogen (MODERATE reliability) | |
| Acute Toxicity (LD50) | 1224.08 mg/kg (GOOD reliability) | |
| Skin Sensitization | Sensitizer (MODERATE reliability) | |
| Skin Irritation | NON-Sensitizer (MODERATE reliability) | |
| Eye Irritation | IRRITANT (GOOD 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 | INA (GOOD reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 0.7942 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 0.1718 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 0.0355 mg/L (MODERATE reliability) | |
| Algae Acute (EC50) Toxicity | 0.9335 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.0389 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.0887 mg/L (MODERATE reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.0479 mg/L (LOW reliability) | |
| Bee acute toxicity | N/A | |
| Earthworm Toxicity | -3.213 (LOW reliability) | |
| Zebrafish embryo AC50 | 22.69 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 7.13 (LOW reliability) | |
|---|---|---|
| Water solubility | 10.74 mg/L (MODERATE reliability) | |
| Vapour Pressure | -12.5768 (LOW reliability) | |
| Melting Point | 32.77 °C (LOW reliability) | |
| Hydrolysis | 2.063 (LOW reliability) | |
| Henry's Law | -7.0999 log atm-m3/mole (LOW reliability) | |
| KOA model | 10.3964 log units (LOW reliability) | |
| KOC model | 4.154 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 423.319264378683 | |
|---|---|---|
| NumHAcceptors | 4.0 | |
| NumHDonors | 3.0 | |
| FractionCSP3 | 0.8461538461538461 | |
| NumHeteroatoms | 6.0 | |
| NumRotatableBonds | 20.0 | |
| TPSA | 89.87 | |
| MolLogP | 5.543600000000005 | |
| MolWt | 456.7120000000002 | |
| ExactMolWt | 456.3927081439999 | |
| HeavyAtomCount | 32.0 | |
| HeavyAtomMolWt | 404.2960000000002 | |
| NumAromaticRings | 0.0 | |
KRICT