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- ChemComp-IPH: PHENOL -

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Basic information

EntryDatabase: PDB chemical components / ID: IPH
NameName: phenol

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Chemical information

Composition
Formula: C6H6O / Number of atoms: 13 / Formula weight: 94.111 / Formal charge: 0
Others

1ai7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IPH / Model coordinates PDB-ID: 1AI7
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04Oc1ccccc1
CACTVS 3.341Oc1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)O

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SMILES CANONICAL

CACTVS 3.341Oc1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)O

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InChI

InChI 1.03InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H

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InChIKey

InChI 1.03ISWSIDIOOBJBQZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04phenol
OpenEye OEToolkits 1.5.0phenol

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PDB entries

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