OpenMRA DB
Summary
| Substance name | 7-(4-benzoyl-3-hydroxyphenoxy)-4,4-bis[2-(4-benzoyl-3-hydroxyphenoxy)ethyl]-5-deuterio-1-(deuteriomethyl)heptane-1,3,5-tricarboxylate | |
|---|---|---|
| CAS Number | 73519-50-3 | |
| Molecular weight (g/mol) | 349.795 | |
| SMILES | CC(C(=O)O)OC1=CC=C(C=C1)OC2=NC3=C(S2)C=C(C=C3)Cl | |
| Chemical Function | Flavouring and nutrient | |
| GHS classification | - | |
Substance information
| Substance Name | 7-(4-benzoyl-3-hydroxyphenoxy)-4,4-bis[2-(4-benzoyl-3-hydroxyphenoxy)ethyl]-5-deuterio-1-(deuteriomethyl)heptane-1,3,5-tricarboxylate | |
|---|---|---|
| CAS Number | 73519-50-3 | |
| SMILES | CC(C(=O)O)OC1=CC=C(C=C1)OC2=NC3=C(S2)C=C(C=C3)Cl | |
| Chemical Function | Flavouring and nutrient | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (LOW reliability) | |
| Carcinogenicity | Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 1490.88 mg/kg (GOOD reliability) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (LOW reliability) | |
| Estrogen Receptor-mediated effect | Possible NON-active (MODERATE reliability) | |
| Androgen Receptor-mediated effect | NON-active (MODERATE reliability) | |
| Thyroid Receptor Alpha effect | Inactive (MODERATE reliability) | |
| Thyroid Receptor Beta effect | Inactive (MODERATE reliability) | |
| GlucocorticoidReceptor | Inactive (MODERATE reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (MODERATE reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 1.47 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 0.1318 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 2.42 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 0.2087 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.0232 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.0575 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.0893 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (LOW reliability) | |
| Earthworm Toxicity | 0.541 (LOW reliability) | |
| Zebrafish embryo AC50 | 960.74 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | 4.62 (GOOD reliability) | |
|---|---|---|
| Water solubility | 1.42 mg/L (LOW reliability) | |
| Vapour Pressure | -12.218 (LOW reliability) | |
| Melting Point | 212.22 °C (LOW reliability) | |
| Hydrolysis | 1.463 (LOW reliability) | |
| Henry's Law | -9.3061 log atm-m3/mole (LOW reliability) | |
| KOA model | 10.5117 log units (LOW reliability) | |
| KOC model | 2.8681 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 814.8705251533216 | |
|---|---|---|
| NumHAcceptors | 5.0 | |
| NumHDonors | 1.0 | |
| FractionCSP3 | 0.125 | |
| NumHeteroatoms | 7.0 | |
| NumRotatableBonds | 5.0 | |
| TPSA | 68.65 | |
| MolLogP | 4.593900000000002 | |
| MolWt | 349.795 | |
| ExactMolWt | 349.017556544 | |
| HeavyAtomCount | 23.0 | |
| HeavyAtomMolWt | 337.6990000000001 | |
| NumAromaticRings | 3.0 | |
KRICT