OpenMRA DB
Summary
| Substance name | 2-(2-hydroxyethoxy)ethyl (Z)-octadec-9-enoate | |
|---|---|---|
| CAS Number | 95617-09-7 | |
| Molecular weight (g/mol) | 333.727 | |
| SMILES | CC(C(=O)O)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl | |
| Chemical Function | Antioxidant | |
| GHS classification | H400; H410 | |
Substance information
| Substance Name | 2-(2-hydroxyethoxy)ethyl (Z)-octadec-9-enoate | |
|---|---|---|
| CAS Number | 95617-09-7 | |
| SMILES | CC(C(=O)O)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl | |
| Chemical Function | Antioxidant | |
| GHS classification | H400; H410 | |
| GHS descriptions | H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]; H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] | |
Human Toxicity
| Mutagenicity (Ames test) | - | |
|---|---|---|
| Developmental Toxicity | - | |
| Carcinogenicity | - | |
| Acute Toxicity (LD50) | - | |
| Skin Sensitization | - | |
| Skin Irritation | - | |
| Eye Irritation | - | |
| Estrogen Receptor-mediated effect | - | |
| Androgen Receptor-mediated effect | - | |
| Thyroid Receptor Alpha effect | - | |
| Thyroid Receptor Beta effect | - | |
| GlucocorticoidReceptor | - | |
| Thyroperoxidase Inhibitory Activity | - | |
| Endocrine Disruptor activity screening | - | |
| Cramer classification | - | |
| Hepatotoxicity | - | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | - | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | - | |
| Daphnia Magna LC50 48h (EPA) | - | |
| Algae Acute (EC50) Toxicity | - | |
| Fish Chronic (NOEC) Toxicity | - | |
| Daphnia Magna Chronic (NOEC) Toxicity | - | |
| Algae Chronic (NOEC) Toxicity | - | |
| Bee acute toxicity | - | |
| Earthworm Toxicity | - | |
| Zebrafish embryo AC50 | - | |
Physical-Chemical Property
| LogP model | - | |
|---|---|---|
| Water solubility | - | |
| Vapour Pressure | - | |
| Melting Point | - | |
| Hydrolysis | - | |
| Henry's Law | - | |
| KOA model | - | |
| KOC model | - | |
Computed Properties
| BertzCT | 814.8705251533216 | |
|---|---|---|
| NumHAcceptors | 5.0 | |
| NumHDonors | 1.0 | |
| FractionCSP3 | 0.125 | |
| NumHeteroatoms | 7.0 | |
| NumRotatableBonds | 5.0 | |
| TPSA | 81.79 | |
| MolLogP | 4.125400000000002 | |
| MolWt | 333.727 | |
| ExactMolWt | 333.040400164 | |
| HeavyAtomCount | 23.0 | |
| HeavyAtomMolWt | 321.631 | |
| NumAromaticRings | 3.0 | |
KRICT