Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Target: 12Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20543
- Core Entity Id
- 26017
- Source Entity Count
- 1
- Preferred Name
- Glyoxal
- Name En
- Pubchem Id
- 7860
- Smiles Canonical
- C(=O)C=O
- Molecular Formula
- C2H2O2
- Molecular Weight
- 58.0360
- Inchikey
- LEQAOMBKQFMDFZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C2H2O2/c3-1-2-4/h1-2H
- Isomeric Smiles
- C(=O)C=O
- Cas Id
- Ob Score
- Mol Logp
- -0.6158
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.2970
- Polar Surface Area
- 34.1400
- Molecular Volume
- 42.5300
- Alogp
- -0.3850
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glyoxal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glyoxal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Glyoxal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glyoxal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
glyoxal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(CHO)2
Role
alias
Source
TCMBank
Preferred
No
Name
(oxo)acetaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Ethanedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Ethanedione
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Ethanedione
Role
alias
Source
TCMBank
Preferred
No
Name
107-22-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
107-22-2
Role
alias
Source
TCMBank
Preferred
No
Name
107-22-2
Role
alias
Source
HERB_v2
Preferred
No
Name
4-01-00-03625 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
40094-65-3
Role
alias
Source
TCMBank
Preferred
No
Name
50NP6JJ975
Role
alias
Source
TCMBank
Preferred
No
Name
57421-EP2269977A2
Role
alias
Source
TCMBank
Preferred
No
Name
57421-EP2270006A1
Role
alias
Source
TCMBank
Preferred
No
Name
57421-EP2289896A1
Role
alias
Source
TCMBank
Preferred
No
Name
57421-EP2308878A2
Role
alias
Source
TCMBank
Preferred
No
Name
57421-EP2377845A1
Role
alias
Source
TCMBank
Preferred
No
Name
83513-30-8
Role
alias
Source
TCMBank
Preferred
No
Name
9005-91-8
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1PPU
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q28J9
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1BV6U
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-24108
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000119169
Role
alias
Source
TCMBank
Preferred
No
Name
AN-22473
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-43524
Role
alias
Source
TCMBank
Preferred
No
Name
Aerotex glyoxal 40
Role
alias
Source
TCMBank
Preferred
No
Name
BBL011519
Role
alias
Source
TCMBank
Preferred
No
Name
BB_SC-7204
Role
alias
Source
TCMBank
Preferred
No
Name
BIDD:ER0284
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1732463
Role
alias
Source
TCMBank
Preferred
No
Name
Biformal
Role
alias
Source
itcmdb_public
Preferred
No
Name
Biformal
Role
alias
Source
TCMBank
Preferred
No
Name
Biformal
Role
alias
Source
HERB_v2
Preferred
No
Name
Biformyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
Biformyl
Role
alias
Source
HERB_v2
Preferred
No
Name
Biformyl
Role
alias
Source
TCMBank
Preferred
No
Name
C14448
Role
alias
Source
TCMBank
Preferred
No
Name
C2H2O2
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-107-22-2
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 952
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:34779
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1606435
Role
alias
Source
TCMBank
Preferred
No
Name
CTK0H4953
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_5364
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_25364
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_77764
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID5025364
Role
alias
Source
TCMBank
Preferred
No
Name
Diformal
Role
alias
Source
TCMBank
Preferred
No
Name
Diformyl
Role
alias
Source
HERB_v2
Preferred
No
Name
Diformyl
Role
alias
Source
TCMBank
Preferred
No
Name
Diformyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
EC 203-474-9
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 203-474-9
Role
alias
Source
TCMBank
Preferred
No
Name
Ethandial
Role
alias
Source
TCMBank
Preferred
No
Name
Ethane-1,2-dione
Role
alias
Source
TCMBank
Preferred
No
Name
Ethanedial
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanedial
Role
alias
Source
TCMBank
Preferred
No
Name
Ethanedial
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethanedial, trimer
Role
alias
Source
TCMBank
Preferred
No
Name
Ethanediol, trimer
Role
alias
Source
TCMBank
Preferred
No
Name
Ethanedione
Role
alias
Source
TCMBank
Preferred
No
Name
F2191-0152
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0626792
Role
alias
Source
TCMBank
Preferred
No
Name
G0152
Role
alias
Source
TCMBank
Preferred
No
Name
GLYOXAL
Role
alias
Source
TCMBank
Preferred
No
Name
GLYOXAL, 76%, POWDER (TRIMER)
Role
alias
Source
TCMBank
Preferred
No
Name
Gelatins, reaction products with glyoxal, oxidized
Role
alias
Source
TCMBank
Preferred
No
Name
Gelifundol
Role
alias
Source
TCMBank
Preferred
No
Name
Glycoxal
Role
alias
Source
TCMBank
Preferred
No
Name
Glyfosfin
Role
alias
Source
TCMBank
Preferred
No
Name
Glyoxal aldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Glyoxal solution
Role
alias
Source
TCMBank
Preferred
No
Name
Glyoxal solution, 40 wt. % in H2O
Role
alias
Source
TCMBank
Preferred
No
Name
Glyoxal solution, 40 wt. % in water 100ml
Role
alias
Source
TCMBank
Preferred
No
Name
Glyoxal solution, 40.0%
Role
alias
Source
TCMBank
Preferred
No
Name
Glyoxal solution, BioReagent, for molecular biology, ~40% in H2O (~8.8 M)
Role
alias
Source
TCMBank
Preferred
No
Name
Glyoxal solution, CP, 40 wt. % in H2O
Role
alias
Source
TCMBank
Preferred
No
Name
Glyoxal solution, ~40% in H2O (~8.8 M)
Role
alias
Source
TCMBank
Preferred
No
Name
Glyoxal solution, ~40% in H2O, for HPLC derivatization
Role
alias
Source
TCMBank
Preferred
No
Name
Glyoxal solutions
Role
alias
Source
TCMBank
Preferred
No
Name
Glyoxal, 29.2%
Role
alias
Source
TCMBank
Preferred
No
Name
Glyoxal, 40 % Solution
Role
alias
Source
TCMBank
Preferred
No
Name
Glyoxal, 40%
Role
alias
Source
TCMBank
Preferred
No
Name
Glyoxal, 40% in water
Role
alias
Source
TCMBank
Preferred
No
Name
Glyoxal, 40% w/w aq. soln.
Role
alias
Source
TCMBank
Preferred
No
Name
Glyoxal, Biformyl, Oxalaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Glyoxylaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Glyoxylaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glyoxylaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 497
Role
alias
Source
TCMBank
Preferred
No
Name
J-001740
Role
alias
Source
TCMBank
Preferred
No
Name
KB-52297
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000V42
Role
alias
Source
TCMBank
Preferred
No
Name
LEQAOMBKQFMDFZ-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
LS-436
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-3212938778
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00006957
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-780-154
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091228-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00260066-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-262684
Role
alias
Source
TCMBank
Preferred
No
Name
ODIX
Role
alias
Source
TCMBank
Preferred
No
Name
Oxalaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Oxalaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxalaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxypolygelatin
Role
alias
Source
TCMBank
Preferred
No
Name
Protectol GL 40
Role
alias
Source
TCMBank
Preferred
No
Name
RP18241
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-001406
Role
alias
Source
TCMBank
Preferred
No
Name
S14-1487
Role
alias
Source
TCMBank
Preferred
No
Name
SC-19118
Role
alias
Source
TCMBank
Preferred
No
Name
STL146635
Role
alias
Source
TCMBank
Preferred
No
Name
TR-001406
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0067179
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_111105
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_202517
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-50NP6JJ975
Role
alias
Source
TCMBank
Preferred
No
Name
X8004
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC8437750
Role
alias
Source
TCMBank
Preferred
No
Name
ethane-1,2-dial
Role
alias
Source
TCMBank
Preferred
No
Name
oxaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
oxaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
oxaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
oxalic acid dihydride
Role
alias
Source
TCMBank
Preferred
No
Name
oxypolygelatine
Role
alias
Source
TCMBank
Preferred
No
Name
生姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHENG JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fresh Common Ginger
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(CHO)2(oxo)acetaldehyde1,2-Ethanedione107-22-24-01-00-03625 (Beilstein Handbook Reference)40094-65-350NP6JJ97557421-EP2269977A257421-EP2270006A157421-EP2289896A157421-EP2308878A257421-EP2377845A183513-30-89005-91-8AC1L1PPUAC1Q28J9ACMC-1BV6UAI3-24108AKOS000119169AN-22473ANW-43524Aerotex glyoxal 40BBL011519BB_SC-7204BIDD:ER0284BRN 1732463BiformalBiformylC14448C2H2O2CAS-107-22-2CCRIS 952CHEBI:34779CHEMBL1606435CTK0H4953DSSTox_CID_5364DSSTox_GSID_25364DSSTox_RID_77764DTXSID5025364DiformalDiformylEC 203-474-9EINECS 203-474-9EthandialEthane-1,2-dioneEthanedialEthanedial, trimerEthanediol, trimerEthanedioneF2191-0152FT-0626792G0152GLYOXAL, 76%, POWDER (TRIMER)Gelatins, reaction products with glyoxal, oxidizedGelifundolGlycoxalGlyfosfinGlyoxal aldehydeGlyoxal solutionGlyoxal solution, 40 wt. % in H2OGlyoxal solution, 40 wt. % in water 100mlGlyoxal solution, 40.0%Glyoxal solution, BioReagent, for molecular biology, ~40% in H2O (~8.8 M)Glyoxal solution, CP, 40 wt. % in H2OGlyoxal solution, ~40% in H2O (~8.8 M)Glyoxal solution, ~40% in H2O, for HPLC derivatizationGlyoxal solutionsGlyoxal, 29.2%Glyoxal, 40 % SolutionGlyoxal, 40%Glyoxal, 40% in waterGlyoxal, 40% w/w aq. soln.Glyoxal, Biformyl, OxalaldehydeGlyoxylaldehydeHSDB 497J-001740KB-52297KS-00000V42LEQAOMBKQFMDFZ-UHFFFAOYSA-NLS-436MCULE-3212938778MFCD00006957MolPort-001-780-154NCGC00091228-01NCGC00260066-01NSC-262684ODIXOxalaldehydeOxypolygelatinProtectol GL 40RP18241RTR-001406S14-1487SC-19118STL146635TR-001406TRA0067179Tox21_111105Tox21_202517UNII-50NP6JJ975X8004ZINC8437750ethane-1,2-dialoxaldehydeoxalic acid dihydrideoxypolygelatine生姜SHENG JIANGFresh Common Ginger
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028196
Npass
NPC114586
Tcmid
8848
Sym Map
SMIT15657
Pub Chem
7860
Tcmbank
TCMBANKIN004087TCMBANKIN054930
Etcm Ingredient
Glyoxal
Itcmdb Generated
ITX-INGREDIENT-841F104C2499ITX-INGREDIENT-B3185F480BAE
Attributes
Merged source attributes and domain-specific metadata.
Ic
1
Jx
2.52063
Jy
2.80099
Bic
0.43067
Cic
1
Phi
1.9539
Sic
0.5
Log D
-0.385
Sc 0
4
Sc 1
3
Sc 2
2
Type
Other ingredients
Alog P
-0.385
Chi 0
3.41421
Chi 1
1.91421
Chi 2
1
In Ch I
InChI=1S/C2H2O2/c3-1-2-4/h1-2H
Mol Wt
58.036
Pmi X
0.82347
Energy
2.19
Sc 3 C
0
Sc 3 P
1
Smiles
C(=O)C=O
Zagreb
10
Chi 3 C
0
Chi 3 P
0.5
Chi V 0
1.97119
Chi V 1
0.80473
Chi V 2
0.27216
Kappa 1
4
Kappa 2
3
Kappa 3
4
Mol Log P
-0.6158000000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
12.587
Chi 3 Ch
0
Dipole X
0
Dipole Y
-0.00011
Dipole Z
0.0001
Iac Mean
1.58496
In Ch Ikey
LEQAOMBKQFMDFZ-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
生姜
Chi V 3 C
0
Chi V 3 P
0.05555
Es Sum D O
17.611
Es Sum T N
0
E Adj Equ
8.91968
E Adj Mag
8
Hba Count
2
Hbd Count
0
Iac Total
9.50977
Jurs Rasa
0.40789
Jurs Rncg
0.5
Jurs Rncs
26.0365
Jurs Rpcg
0.5
Jurs Rpcs
18.5975
Jurs Rpsa
0.5921
Jurs Sasa
180.597
Jurs Tasa
73.6655
Jurs Tpsa
106.932
Num Atoms
4
Num Bonds
3
Num Rings
0
Shadow Xy
18.1817
Shadow Xz
16.4614
Shadow Yz
10.1651
Shadow Nu
1.90491
Tcm Name2
SHENG JIANG
V Adj Equ
15.2709
V Adj Mag
15.5098
Mol2 Path
/TCM_database/2003_3d_all/3508.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0.00015
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
3.34
Kappa 2 Am
2.34
Kappa 3 Am
5.28117
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.388
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-33.2664
Jurs Dpsa 3
44.9403
Jurs Fnsa 1
0.5921
Jurs Fnsa 2
-0.34923
Jurs Fnsa 3
-0.17462
Jurs Fpsa 1
0.40789
Jurs Fpsa 2
0.14845
Jurs Fpsa 3
0.07422
Jurs Pnsa 1
106.932
Jurs Pnsa 2
-63.0691
Jurs Pnsa 3
-31.5346
Jurs Ppsa 1
73.6655
Jurs Ppsa 3
13.4057
Jurs Wnsa 1
19.3116
Jurs Wnsa 2
-11.3901
Jurs Wnsa 3
-5.69506
Jurs Wpsa 1
13.3038
Jurs Wpsa 3
2.42104
Num Pi Bonds
0
Tcm Name En
Fresh Common Ginger
Admet Psa 2 D
34.601
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
-0.385
Admet Ext Ppb
-4.24832
Drug Likeness
0.297
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
0
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
2
Num Ring Bonds
0
Organic Count
4
Rad Of Gyration
1.13681
Shadow Xyfrac
0.66391
Shadow Xzfrac
0.74747
Shadow Yzfrac
0.70707
Strain Energy
2.2
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
58.0055
Molecular Sasa
204.284
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
6.47698
Shadow Ylength
4.22815
Shadow Zlength
3.40015
Admet Bbb Level
4
Isomeric Smiles
C(=O)C=O
Molecular Savol
183.977
Num Atom Classes
2
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.21541
Admet Solubility
0.303
Canonical Smiles
C(=O)C=O
Herb Alias Names
107-22-2EthanedialOxalaldehydeoxaldehyde1,2-EthanedioneBiformylDiformylGlyoxylaldehydeBiformal
Minimized Energy
-0.01
Molecular Weight
58.010
Molecular Volume
42.53
Molecular Weight
58.04 g/mol
Molecule Formula
C2H2O2
Num Macro Chains
0
Molecular Formula
C2H2O2
Molecular Formula
C2H2O2
Molecular Formula
C2H2O2
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
4
Num Explicit Bonds
3
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
1
Molecular Polar Sasa
70.3297
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.13
Admet Ext Hepatotoxic
-3.55011
Admet Unknown Alog P98
0
Molecular Surface Area
69.39
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
34.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.344
Admet Ext Ppb Applicability#Md
8.21476
Fda Maximum Daily Dose (Fdamdd)
0.046
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.1963
Admet Ext Ppb Applicability#Mdpvalue
0.999949
Molecular Fractional Polar Surface Area
0.492
Admet Ext Hepatotoxic Applicability#Md
6.06662
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.015269
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999973
Quantitative Estimate Of Drug Likeness（Qed）
0.297