OpenMRA DB
Summary
| Substance name | - | |
|---|---|---|
| CAS Number | 910028-78-3 | |
| Molecular weight (g/mol) | 522.4590000000002 | |
| SMILES | C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O | |
| Chemical Function | Antioxidant; Softener and conditioner | |
| GHS classification | - | |
Substance information
| Substance Name | - | |
|---|---|---|
| CAS Number | 910028-78-3 | |
| SMILES | C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O | |
| Chemical Function | Antioxidant; Softener and conditioner | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | Mutagenic (LOW reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (GOOD reliability) | |
| Carcinogenicity | Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | N/A | |
| Skin Sensitization | NON-Sensitizer (MODERATE reliability) | |
| Skin Irritation | Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (MODERATE 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 (MODERATE reliability) | |
| Thyroperoxidase Inhibitory Activity | HSE (LOW reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | NON-Toxic (MODERATE reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 6.36 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 3.49 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 624833216.94 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 15.53 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.2658 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.4109 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 3.01 mg/L (LOW reliability) | |
| Bee acute toxicity | N/A | |
| Earthworm Toxicity | -0.406 (LOW reliability) | |
| Zebrafish embryo AC50 | 181622.51 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -0.19 (LOW reliability) | |
|---|---|---|
| Water solubility | 5514.32 mg/L (MODERATE reliability) | |
| Vapour Pressure | -10.3797 (LOW reliability) | |
| Melting Point | 188.28 °C (LOW reliability) | |
| Hydrolysis | 1.024 (LOW reliability) | |
| Henry's Law | -10.7854 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.5755 log units (LOW reliability) | |
| KOC model | 2.5559 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 1110.853392825134 | |
|---|---|---|
| NumHAcceptors | 12.0 | |
| NumHDonors | 8.0 | |
| FractionCSP3 | 0.3333333333333333 | |
| NumHeteroatoms | 13.0 | |
| NumRotatableBonds | 9.0 | |
| TPSA | 223.67 | |
| MolLogP | -0.7655999999999997 | |
| MolWt | 522.4590000000002 | |
| ExactMolWt | 522.1373408919998 | |
| HeavyAtomCount | 37.0 | |
| HeavyAtomMolWt | 496.2510000000004 | |
| NumAromaticRings | 2.0 | |
KRICT