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TC7 : Summary
Code
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TC7
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One-letter code
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X
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Molecule name
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2,4,5-trichlorophenol
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Systematic names
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Formula
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C6 H3 Cl3 O
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Formal charge
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0
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Molecular weight
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197.446 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
Clc1cc(O)c(Cl)cc1Cl |
SMILES
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CACTVS |
3.341 |
Oc1cc(Cl)c(Cl)cc1Cl |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1c(c(cc(c1Cl)Cl)Cl)O |
Canonical SMILES
|
CACTVS |
3.341 |
Oc1cc(Cl)c(Cl)cc1Cl |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1c(c(cc(c1Cl)Cl)Cl)O |
|
IUPAC InChI | InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H |
IUPAC InChI key | LHJGJYXLEPZJPM-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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13 (10 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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non-polymer
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2007-09-20
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Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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