BU1

1,4-BUTANEDIOL

Created: 1999-07-08
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count16
Chiral Atom Count0
Bond Count15
Aromatic Bond Count0
2D diagram of BU1
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Chemical Component Summary

Name1,4-BUTANEDIOL
Systematic Name (OpenEye OEToolkits)butane-1,4-diol
FormulaC4 H10 O2
Molecular Weight90.121
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04OCCCCO
SMILESCACTVS3.341OCCCCO
SMILESOpenEye OEToolkits1.5.0C(CCO)CO
Canonical SMILESCACTVS3.341 OCCCCO
Canonical SMILESOpenEye OEToolkits1.5.0 C(CCO)CO
InChIInChI1.03 InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2
InChIKeyInChI1.03 WERYXYBDKMZEQL-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB01955 
Name1,4-Butanediol
Groups experimental
Synonyms1,4-Butanediol
Categories
  • Alcohols
  • Glycols
CAS number110-63-4

Drug Targets

NameTarget SequencePharmacological ActionActions
Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidaseMAACEGRRSGALGSSQSDFLTPPVGGAPWAVATTVVMYPPPPPPPHRDFI...unknown
Phospholipase A2, membrane associatedMKTLLLLAVIMIFGLLQAHGNLVNFHRMIKLTTGKEAALSYGFYGCHCGV...unknown
Group IIE secretory phospholipase A2MKSPHVLVFLCLLVALVTGNLVQFGVMIEKMTGKSALQYNDYGCYCGIGG...unknown
Ribosomal small subunit pseudouridine synthase AMRLDKFIAENVGLTRSQATKAIRQSAVKINGEIVKSGSVQISQEDEIYFE...unknown
Penicillin-insensitive murein endopeptidaseMNKTAIALLALLASSASLAATPWQKITQPVPGSAQSIGSFSNGCIVGADT...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 8064
ChEMBL CHEMBL171623
ChEBI CHEBI:41189
CCDC/CSD QAKXAE, PAVTAI, MICJOZ, QAYYIZ, EFAVOY, BOKJAO, CIMYIG, DEPSUM, QATTIO