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D3M : Summary
Code
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D3M
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One-letter code
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X
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Molecule name
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3,6-dichloro-2-methoxybenzoic acid
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Synonyms
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Dicamba
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Systematic names
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Formula
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C8 H6 Cl2 O3
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Formal charge
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0
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Molecular weight
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221.037 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
Clc1ccc(Cl)c(c1OC)C(=O)O |
SMILES
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CACTVS |
3.341 |
COc1c(Cl)ccc(Cl)c1C(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
COc1c(ccc(c1C(=O)O)Cl)Cl |
Canonical SMILES
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CACTVS |
3.341 |
COc1c(Cl)ccc(Cl)c1C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
COc1c(ccc(c1C(=O)O)Cl)Cl |
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IUPAC InChI | InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12) |
IUPAC InChI key | IWEDIXLBFLAXBO-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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19 (13 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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2009-02-20
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Last modified at
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2020-06-17
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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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