Compound Information
Helptop of page
CID 5785
Create Date: 2004-09-16
Suppressed Compound
Properties and Descriptors
Helptop of page
Properties
Molecular Weight 176.12412 [g/mol]
Molecular FormulaC6H8O6
XLogP3-1.8
H-Bond Donor4
H-Bond Acceptor6
Rotatable Bond Count2
Exact Mass176.032088
MonoIsotopic Mass176.032088
Topological Polar Surface Area107
Heavy Atom Count12
Formal Charge0
Complexity232
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count4
Feature 3D Donor Count4
Feature 3D Ring Count1
Effective Rotor Count2.4
Conformer Sampling RMSD0.6
CID Conformer Count3
Descriptors
IUPAC Name
Canonical SMILES
Isomeric SMILES
Old Version Substance Information
Helptop of page
SID 2154, Version: 10, Mixture
SID 3372, Version: 6, Same
SID 3372, Version: 7, Same
SID 148575, Version: 1, Same
SID 148575, Version: 2, Same
SID 148575, Version: 3, Same
SID 152126, Version: 1, Mixture
SID 152126, Version: 3, Mixture
SID 203805, Version: 1, Mixture
SID 204757, Version: 1, Mixture
SID 597821, Version: 1, Same
SID 597821, Version: 2, Same
SID 597821, Version: 3, Same
SID 597821, Version: 4, Same
SID 652768, Version: 1, Mixture
SID 652768, Version: 3, Mixture
SID 660749, Version: 1, Mixture
SID 660764, Version: 1, Mixture
SID 660764, Version: 3, Mixture
SID 660835, Version: 1, Mixture
SID 661775, Version: 1, Mixture
SID 663336, Version: 1, Mixture
SID 663961, Version: 1, Mixture
SID 663961, Version: 3, Mixture
SID 667229, Version: 1, Mixture
SID 691673, Version: 1, Component
SID 694086, Version: 1, Mixture
SID 710213, Version: 1, Mixture
SID 710213, Version: 3, Mixture
SID 731523, Version: 1, Mixture
SID 735680, Version: 1, Mixture
SID 735680, Version: 3, Mixture
SID 738363, Version: 1, Same
SID 738363, Version: 2, Same
SID 741796, Version: 1, Mixture
SID 743143, Version: 1, Mixture
SID 743143, Version: 3, Mixture
SID 743339, Version: 1, Same
SID 743339, Version: 2, Same
SID 743339, Version: 3, Same
SID 751201, Version: 1, Mixture
SID 751201, Version: 3, Mixture
SID 761105, Version: 1, Mixture
SID 770607, Version: 1, Mixture
SID 770607, Version: 3, Mixture
SID 771364, Version: 1, Mixture
SID 772223, Version: 1, Mixture
SID 772223, Version: 3, Mixture
SID 773212, Version: 1, Mixture
SID 785691, Version: 1, Mixture
SID 785691, Version: 3, Mixture
SID 789118, Version: 1, Mixture
SID 789118, Version: 3, Mixture
SID 790575, Version: 1, Mixture
SID 828416, Version: 1, Same
SID 828416, Version: 2, Same
SID 828416, Version: 3, Same
SID 828416, Version: 4, Same
SID 828416, Version: 5, Same
SID 828416, Version: 6, Same
SID 828416, Version: 7, Same
SID 828416, Version: 8, Same
SID 828416, Version: 9, Same
SID 828416, Version: 10, Same
SID 828416, Version: 11, Same
SID 834138, Version: 1, Same
SID 834138, Version: 2, Same
SID 834138, Version: 3, Same
SID 834138, Version: 4, Same
SID 834138, Version: 5, Same
SID 837985, Version: 1, Same
SID 837985, Version: 2, Same
SID 837985, Version: 3, Same
SID 837985, Version: 4, Same
SID 837985, Version: 5, Same
SID 837990, Version: 1, Same
SID 837990, Version: 2, Same
SID 837990, Version: 3, Same
SID 837990, Version: 4, Same
SID 837990, Version: 5, Same
SID 837996, Version: 1, Same
SID 837996, Version: 2, Same
SID 837996, Version: 3, Same
SID 837996, Version: 4, Same
SID 837996, Version: 5, Same
SID 933792, Version: 1, Same
SID 7847086, Version: 5, Same
SID 7847086, Version: 6, Same
SID 7849352, Version: 1, Mixture
SID 7849352, Version: 2, Mixture
SID 7849352, Version: 3, Mixture
SID 7849352, Version: 4, Mixture
SID 7851598, Version: 1, Same
SID 7851598, Version: 2, Same
SID 8145471, Version: 1, Same
SID 8145471, Version: 2, Same
SID 8145471, Version: 3, Same
SID 8145471, Version: 4, Same
SID 8145471, Version: 5, Same
SID 8145471, Version: 6, Same
SID 8145471, Version: 7, Same
SID 8145471, Version: 8, Same
SID 8145471, Version: 9, Same
SID 8145471, Version: 10, Same
SID 8145471, Version: 11, Same
SID 8145471, Version: 12, Same
SID 8145471, Version: 13, Same
SID 8145471, Version: 14, Same
SID 8145471, Version: 15, Same
SID 8148163, Version: 2, Mixture
SID 11528251, Version: 1, Same
SID 14790616, Version: 1, Mixture
SID 14863463, Version: 1, Mixture
SID 16495472, Version: 1, Mixture
SID 22395201, Version: 1, Same
SID 24712280, Version: 1, Mixture
SID 24712280, Version: 2, Mixture
SID 24712280, Version: 3, Mixture
SID 24712280, Version: 4, Mixture
SID 24712280, Version: 6, Mixture
SID 24712280, Version: 7, Mixture
SID 24712280, Version: 8, Mixture
SID 24712280, Version: 9, Mixture
SID 24770916, Version: 1, Same
SID 24770916, Version: 2, Same
SID 24770916, Version: 3, Same
SID 24770916, Version: 4, Same
SID 24770916, Version: 5, Same
SID 24770916, Version: 6, Same
SID 24847026, Version: 1, Mixture
SID 24847026, Version: 2, Mixture
SID 24847028, Version: 1, Mixture
SID 24847030, Version: 1, Mixture
SID 24847030, Version: 2, Mixture
SID 24855464, Version: 1, Same
SID 24855464, Version: 2, Same
SID 24859847, Version: 1, Same
SID 24862094, Version: 1, Mixture
SID 24862094, Version: 2, Mixture
SID 24871532, Version: 1, Same
SID 24871532, Version: 2, Same
SID 24889992, Version: 1, Mixture
SID 24890105, Version: 1, Same
SID 24890106, Version: 1, Same
SID 24890107, Version: 1, Same
SID 24890107, Version: 2, Same
SID 24890411, Version: 1, Mixture
SID 24890411, Version: 2, Mixture
SID 24890417, Version: 1, Same
SID 24890417, Version: 2, Same
SID 24890632, Version: 1, Same
SID 24890632, Version: 2, Same
SID 24890635, Version: 1, Same
SID 24890635, Version: 2, Same
SID 24890649, Version: 1, Same
SID 24890649, Version: 2, Same
SID 24890738, Version: 1, Mixture
SID 24890738, Version: 2, Mixture
SID 24890857, Version: 1, Same
SID 24890857, Version: 2, Same
SID 24890875, Version: 1, Same
SID 24890875, Version: 2, Same
SID 24891042, Version: 1, Same
SID 24891042, Version: 2, Same
SID 24891246, Version: 1, Same
SID 24891246, Version: 2, Same
SID 24891261, Version: 1, Mixture
SID 24891261, Version: 2, Mixture
SID 24891432, Version: 1, Same
SID 24900863, Version: 1, Same
SID 24900863, Version: 2, Same
SID 26757776, Version: 2, Same
SID 28759787, Version: 1, Mixture
SID 29207551, Version: 1, Same
SID 29208660, Version: 1, Same
SID 29209256, Version: 1, Same
SID 30106205, Version: 1, Mixture
SID 30236592, Version: 1, Mixture
SID 30890607, Version: 1, Mixture
SID 30942467, Version: 1, Mixture
SID 31002188, Version: 1, Mixture
SID 31002213, Version: 1, Mixture
SID 33865084, Version: 1, Mixture
SID 33865086, Version: 1, Mixture
SID 33896917, Version: 1, Mixture
SID 40465524, Version: 1, Mixture
SID 40969752, Version: 1, Mixture
SID 41206623, Version: 1, Mixture
SID 41260744, Version: 1, Mixture
SID 41268863, Version: 1, Mixture
SID 46406421, Version: 1, Mixture
SID 46505070, Version: 1, Same
SID 48413235, Version: 1, Same
SID 48415580, Version: 1, Same
SID 48415580, Version: 2, Same
SID 48416719, Version: 1, Same
SID 48423587, Version: 1, Same
SID 48425237, Version: 1, Same
SID 49603515, Version: 1, Same
SID 49838276, Version: 1, Mixture
SID 50159275, Version: 1, Mixture
SID 50186970, Version: 1, Mixture
SID 50457090, Version: 1, Mixture
SID 50561311, Version: 1, Mixture
SID 50583614, Version: 1, Mixture
SID 50584149, Version: 1, Mixture
SID 50858667, Version: 1, Mixture
SID 50951902, Version: 1, Mixture
SID 51091893, Version: 1, Mixture
SID 51091893, Version: 2, Mixture
SID 51305805, Version: 1, Mixture
SID 51569772, Version: 1, Mixture
SID 51861087, Version: 1, Mixture
SID 51928602, Version: 1, Mixture
SID 53585849, Version: 1, Mixture
SID 53663654, Version: 1, Mixture
SID 56423885, Version: 1, Same
SID 56463574, Version: 1, Same
SID 57578609, Version: 1, Mixture
SID 85230601, Version: 1, Same
SID 85230601, Version: 2, Same
SID 85358938, Version: 1, Same
SID 87325819, Version: 1, Same
SID 87325819, Version: 2, Same
SID 87325819, Version: 3, Same
SID 87562138, Version: 1, Same
SID 87562139, Version: 1, Mixture
SID 91688992, Version: 1, Mixture
SID 91688993, Version: 1, Mixture
SID 91688994, Version: 1, Mixture
SID 91702612, Version: 1, Mixture
SID 92298700, Version: 1, Same
SID 96086898, Version: 1, Mixture
SID 99453626, Version: 1, Same
SID 99453626, Version: 2, Same
SID 103579966, Version: 1, Same
SID 103579966, Version: 2, Same
SID 103723061, Version: 1, Mixture
SID 103771159, Version: 1, Mixture
SID 117689414, Version: 1, Same
SID 125264681, Version: 1, Same
SID 125299686, Version: 1, Same
SID 125299690, Version: 1, Same