OpenMRA DB
Summary
| Substance name | benzyl 4-benzoyloxybenzoate | |
|---|---|---|
| CAS Number | 56255-31-3 | |
| Molecular weight (g/mol) | 327.509 | |
| SMILES | CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O | |
| Chemical Function | Humectant | |
| GHS classification | - | |
Substance information
| Substance Name | benzyl 4-benzoyloxybenzoate | |
|---|---|---|
| CAS Number | 56255-31-3 | |
| SMILES | CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O | |
| Chemical Function | Humectant | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (GOOD reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (GOOD reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 3968.46 mg/kg (MODERATE reliability) | |
| Skin Sensitization | Sensitizer (MODERATE reliability) | |
| Skin Irritation | NON-Sensitizer (GOOD reliability) | |
| Eye Irritation | IRRITANT (GOOD reliability) | |
| Estrogen Receptor-mediated effect | Possible NON-active (GOOD reliability) | |
| Androgen Receptor-mediated effect | NON-active (GOOD 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 | 0.6224 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 0.1257 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 0.1929 mg/L (MODERATE reliability) | |
| Algae Acute (EC50) Toxicity | 0.1952 mg/L (MODERATE reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.0409 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.1698 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.1103 mg/L (LOW reliability) | |
| Bee acute toxicity | Moderate toxicity (between 1 and 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -1.431 (LOW reliability) | |
| Zebrafish embryo AC50 | 102.96 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 6.27 (LOW reliability) | |
|---|---|---|
| Water solubility | 29.54 mg/L (GOOD reliability) | |
| Vapour Pressure | -12.2533 (LOW reliability) | |
| Melting Point | 137.48 °C (LOW reliability) | |
| Hydrolysis | -0.699 (LOW reliability) | |
| Henry's Law | -7.664 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.3493 log units (LOW reliability) | |
| KOC model | 3.8412 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 286.4134357365111 | |
|---|---|---|
| NumHAcceptors | 2.0 | |
| NumHDonors | 2.0 | |
| FractionCSP3 | 0.8947368421052632 | |
| NumHeteroatoms | 4.0 | |
| NumRotatableBonds | 16.0 | |
| TPSA | 66.4 | |
| MolLogP | 5.057000000000003 | |
| MolWt | 327.509 | |
| ExactMolWt | 327.277344044 | |
| HeavyAtomCount | 23.0 | |
| HeavyAtomMolWt | 290.213 | |
| NumAromaticRings | 0.0 | |
KRICT