1,4-DICHLOROBENZENE
CNP0341270.0 · C6H4Cl2 · View on COCONUT ↗
Identifiers
| Name | 1,4-DICHLOROBENZENE |
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| IUPAC Name | 1,4-dichlorobenzene |
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| COCONUT ID | CNP0341270.0 |
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| CAS | 106-46-7, 68890-93-7, 55232-43-4, 106-46-7; 25321-22-6(mixedisomers) |
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| InChIKey | OCJBOOLMMGQPQU-UHFFFAOYSA-N |
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| InChI | InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H |
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| SMILES | ClC1=CC=C(Cl)C=C1 |
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Properties
| Molecular Formula | C6H4Cl2 |
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| Molecular Weight | 147.00 |
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| Exact Mass | 145.96901 |
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| Log P (ALogP) | 2.99 |
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| TPSA | 0.00 |
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| H-Bond Donors / Acceptors | 0 / 0 |
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| Rotatable Bonds | 0 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.53 |
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| NP-likeness | -0.89 |
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Classification
| NP Pathway | Shikimates and Phenylpropanoids |
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| NP Superclass | |
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| NP Class | |
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| Chemical Superclass | Benzenoids |
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| Chemical Class | Benzene and substituted derivatives |
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| Chemical Subclass | Halobenzenes |
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Reported in GR-MAPs Plants
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.
