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IMPPAT Phytochemical information:
3-Mercapto-1-hexanol
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY016369
Phytochemical name:
3-Mercapto-1-hexanol
Synonymous chemical names:
3-mercaptohexanol
External chemical identifiers:
CID:521348
,
ChEBI:77690
,
FDASRS:U3TIX8Z92N
,
SureChEMBL:SCHEMBL113617
,
MolPort-006-390-375
Chemical structure information
SMILES:
CCCC(CCO)S
InChI:
InChI=1S/C6H14OS/c1-2-3-6(8)4-5-7/h6-8H,2-5H2,1H3
InChIKey:
TYZFMFVWHZKYSE-UHFFFAOYSA-N
DeepSMILES:
CCCCCCO)))S
Functional groups:
CO, CS
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Organosulfur compounds
ClassyFire Class:
Thiols
ClassyFire Subclass:
Alkylthiols
NP Classifier Biosynthetic pathway:
Fatty acids
NP Classifier Superclass:
Fatty acyls
NP Classifier Class:
Fatty alcohols
NP-Likeness score:
1.018
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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