Chlorendic acid
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CAS Number 115-28-6
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Catalog Number io-1946
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Classification Acids
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Molecular Weight 388.8000
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SMILES C1(C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)O)C(=O)O
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Chlorendic Acid can cause cancer according to an independent committee of scientific and health experts.
| 1 | CHLORENDIC ACID |
| 2 | 1,4,5,6,7,7-Hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid |
| 3 | HET acid |
| 4 | Kyselina het |
| 5 | Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid, 1,4,5,6,7,7-hexachloro- |
| Molecular Formula | C9H4Cl6O4 |
|---|---|
| Canonical SMILES | C1(C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)O)C(=O)O |
| Isomeric SMILES | C1(C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)O)C(=O)O |
| Molecular Weight | 388.8000 |
| InChIKey | DJKGDNKYTKCJKD-UHFFFAOYSA-N |
| InChI | InChI=1S/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19) |
| XLogP | 2.0000 |
| ExactMass | 387.8211 |
| MonoisotopicMass | 385.8241 |
| TPSA | 74.6000 |
| Complexity | 487.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 2 |
| HBondAcceptorCount | 4 |
| RotatableBondCount | 2 |
| HeavyAtomCount | 19 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 4 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 4 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 10426 |
| PatentFamilyCount | 4919 |
| LiteratureCount | 67 |
