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Secondary metabolite: Vanillin
Summary
Physicochemical properties
Drug-likeness properties
ADMET properties
Descriptors
Predicted human target proteins
Summary
Molecular formula:
C8H8O3
SMILES:
COc1cc(C=O)ccc1O
InChI:
InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
InChIKey:
MWOOGOJBHIARFG-UHFFFAOYSA-N
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccccc1
Scaffold Graph/Node level:
C1CCCCC1
Scaffold Graph level:
C1CCCCC1
Chemical classification
Kingdom:
Organic compounds
Super class:
Benzenoids
Class:
Phenols
Sub class:
Methoxyphenols
Synonymous chemical names:
vanillin
External chemical identifiers:
CID_1183
;
CAS_121-33-5
;
CHEMSPIDER_13860434
;
ZINC_ZINC000002567933
;
Molport_MolPort-000-165-443
Chemical structure download
2D:
2D MOL
2D MOL2
2D SDF
3D:
3D MOL
3D MOL2
3D SDF
3D PDB
3D PDBQT
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