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TCL : Summary
Code
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TCL
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One-letter code
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X
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Molecule name
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TRICLOSAN
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Systematic names
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Formula
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C12 H7 Cl3 O2
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Formal charge
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0
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Molecular weight
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289.542 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
Clc2cc(Cl)ccc2Oc1ccc(Cl)cc1O |
SMILES
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CACTVS |
3.341 |
Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(c(cc1Cl)O)Oc2ccc(cc2Cl)Cl |
Canonical SMILES
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CACTVS |
3.341 |
Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(c(cc1Cl)O)Oc2ccc(cc2Cl)Cl |
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IUPAC InChI | InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H |
IUPAC InChI key | XEFQLINVKFYRCS-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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24 (17 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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1999-07-08
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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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