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3CH : Summary
Code
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3CH
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One-letter code
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X
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Molecule name
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3-CHLOROPHENOL
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Systematic names
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Formula
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C6 H5 Cl O
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Formal charge
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0
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Molecular weight
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128.556 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
Clc1cc(O)ccc1 |
SMILES
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CACTVS |
3.341 |
Oc1cccc(Cl)c1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(cc(c1)Cl)O |
Canonical SMILES
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CACTVS |
3.341 |
Oc1cccc(Cl)c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(cc(c1)Cl)O |
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IUPAC InChI | InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H |
IUPAC InChI key | HORNXRXVQWOLPJ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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13 (8 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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2002-04-18
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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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