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- ChemComp-IOH: 2-PROPANOL, ISOPROPANOL -

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Basic information

EntryDatabase: PDB chemical components / ID: IOH
Status

IPA

Status: Obsoleted / Replaced by: IPA
NameName: 2-propanol, isopropanol

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Chemical information

Composition
Formula: C3H8O / Number of atoms: 12 / Formula weight: 60.095 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: IOH / Ideal coordinates details: Corina
History
Create componentJul 8, 1999
External linksUniChem / ChemSpider / 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 11.02OC(C)C
CACTVS 3.352CC(C)O
OpenEye OEToolkits 1.7.0CC(C)O

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SMILES CANONICAL

CACTVS 3.352CC(C)O
OpenEye OEToolkits 1.7.0CC(C)O

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InChI

InChI 1.02InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3

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InChIKey

InChI 1.02KFZMGEQAYNKOFK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.02propan-2-ol
OpenEye OEToolkits 1.6.1propan-2-ol

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