OpenMRA DB
Summary
| Substance name | (2E,4E,6E,8E,10E,12E)-pentadeca-2,4,6,8,10,12,14-heptaenoic acid | |
|---|---|---|
| CAS Number | 188634-90-4 | |
| Molecular weight (g/mol) | 423.17 | |
| SMILES | C[C@@H](C(=O)O)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)Cl | |
| Chemical Function | Flavouring and nutrient | |
| GHS classification | - | |
Substance information
| Substance Name | (2E,4E,6E,8E,10E,12E)-pentadeca-2,4,6,8,10,12,14-heptaenoic acid | |
|---|---|---|
| CAS Number | 188634-90-4 | |
| SMILES | C[C@@H](C(=O)O)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)Cl | |
| Chemical Function | Flavouring and nutrient | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (LOW reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (LOW reliability) | |
| Carcinogenicity | NON-Carcinogen (MODERATE reliability) | |
| Acute Toxicity (LD50) | 1466.15 mg/kg (GOOD reliability) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (MODERATE reliability) | |
| Estrogen Receptor-mediated effect | 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 | Toxic (MODERATE reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 0.746 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 0.0886 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 0.2755 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 0.4405 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.0059 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.2265 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.4253 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (GOOD reliability) | |
| Earthworm Toxicity | 0.327 (LOW reliability) | |
| Zebrafish embryo AC50 | 871.33 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | 5.81 (LOW reliability) | |
|---|---|---|
| Water solubility | 0.6636 mg/L (LOW reliability) | |
| Vapour Pressure | -11.2068 (LOW reliability) | |
| Melting Point | 152.83 °C (LOW reliability) | |
| Hydrolysis | 1.339 (LOW reliability) | |
| Henry's Law | -9.1004 log atm-m3/mole (LOW reliability) | |
| KOA model | 10.8657 log units (LOW reliability) | |
| KOC model | 2.6732 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 842.8274117426703 | |
|---|---|---|
| NumHAcceptors | 4.0 | |
| NumHDonors | 1.0 | |
| FractionCSP3 | 0.1764705882352941 | |
| NumHeteroatoms | 10.0 | |
| NumRotatableBonds | 5.0 | |
| TPSA | 72.83 | |
| MolLogP | 5.434400000000002 | |
| MolWt | 423.17 | |
| ExactMolWt | 421.9935634720001 | |
| HeavyAtomCount | 27.0 | |
| HeavyAtomMolWt | 412.082 | |
| NumAromaticRings | 2.0 | |
KRICT