Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 12Herb: 3Ingredient: 1Target: 1Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19339
- Core Entity Id
- 24676
- Source Entity Count
- 1
- Preferred Name
- Formaldehyde
- Name En
- Pubchem Id
- 712
- Smiles Canonical
- C=O
- Molecular Formula
- CH2O
- Molecular Weight
- 30.0260
- Inchikey
- WSFSSNUMVMOOMR-UHFFFAOYSA-N
- Inchi
- InChI=1S/CH2O/c1-2/h1H2
- Isomeric Smiles
- C=O
- Cas Id
- Ob Score
- Mol Logp
- -0.1849
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3610
- Polar Surface Area
- 17.0700
- Molecular Volume
- 25.3800
- Alogp
- -0.8850
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Formaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Formaldehyde
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Formaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
formaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
50-00-0
Role
alias
Source
HERB_v2
Preferred
No
Name
50-00-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Formic aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Formic aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylene oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylene oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxomethane
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxomethane
Role
alias
Source
itcmdb_public
Preferred
No
Name
Paraform
Role
alias
Source
itcmdb_public
Preferred
No
Name
Paraform
Role
alias
Source
HERB_v2
Preferred
No
Name
Paraformaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Paraformaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
formalin
Role
alias
Source
HERB_v2
Preferred
No
Name
formalin
Role
alias
Source
itcmdb_public
Preferred
No
Name
formol
Role
alias
Source
HERB_v2
Preferred
No
Name
formol
Role
alias
Source
itcmdb_public
Preferred
No
Name
methanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
methanal
Role
alias
Source
HERB_v2
Preferred
No
Name
洋蓍草;牛蒡根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YANG SHI CAO;Vinegar CU Vinegar;NIU BANG GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Yarrow;Great Burdock Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
50-00-0Formic aldehydeMethylene oxideOxomethaneParaformParaformaldehydeformalinformolmethanal洋蓍草;牛蒡根YANG SHI CAO;Vinegar CU Vinegar;NIU BANG GENCommon Yarrow;Great Burdock Root
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026658
Npass
NPC120468
Tcmid
7880
Pub Chem
712
Tcmbank
TCMBANKIN036186TCMBANKIN057880
Etcm Ingredient
Formaldehyde
Itcmdb Generated
ITX-INGREDIENT-58DE213EF5FCITX-INGREDIENT-F18FB93E937D
Attributes
Merged source attributes and domain-specific metadata.
Ic
0
Jx
1.75587
Jy
2.07961
Bic
0
Cic
1
Phi
0
Sic
0
Log D
-0.885
Sc 0
2
Sc 1
1
Sc 2
0
Alog P
-0.885
Chi 0
2
Chi 1
1
Chi 2
0
In Ch I
InChI=1S/CH2O/c1-2/h1H2
Mol Wt
30.026
Pmi X
0
Energy
1.09
Sc 3 C
0
Sc 3 P
0
Smiles
C=O
Zagreb
2
Chi 3 C
0
Chi 3 P
0
Chi V 0
1.11535
Chi V 1
0.28867
Chi V 2
0
Kappa 1
2
Kappa 2
0
Kappa 3
0
Mol Log P
-0.1849
Sc 3 Ch
0
Alog P Mr
6.306
Chi 3 Ch
0
Dipole X
-0.81189
Dipole Y
-0.47035
Dipole Z
0.0003
Iac Mean
1.5
In Ch Ikey
WSFSSNUMVMOOMR-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
洋蓍草;牛蒡根
Chi V 3 C
0
Chi V 3 P
0
Es Sum D O
8
Es Sum T N
0
E Adj Equ
0
E Adj Mag
0
Hba Count
1
Hbd Count
0
Iac Total
6
Jurs Rasa
0.58778
Jurs Rncg
1
Jurs Rncs
56.5732
Jurs Rpcg
1
Jurs Rpcs
80.6697
Jurs Rpsa
0.41221
Jurs Sasa
137.243
Jurs Tasa
80.6697
Jurs Tpsa
56.5732
Num Atoms
2
Num Bonds
1
Num Rings
0
Shadow Xy
10.7596
Shadow Xz
10.7596
Shadow Yz
7.70666
Shadow Nu
1.31065
Tcm Name2
YANG SHI CAO;Vinegar CU Vinegar;NIU BANG GEN
V Adj Equ
4
V Adj Mag
2
Mol2 Path
/TCM_database/2003_3d_all/3114.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.93828
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
1.67
Kappa 2 Am
0
Kappa 3 Am
0
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
1
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
2
Es Sum Dds N
0
Es Sum Ds Ch
0
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
24.0966
Jurs Dpsa 3
25.954
Jurs Fnsa 1
0.41221
Jurs Fnsa 2
-0.12658
Jurs Fnsa 3
-0.12658
Jurs Fpsa 1
0.58778
Jurs Fpsa 2
0.06253
Jurs Fpsa 3
0.06253
Jurs Pnsa 1
56.5732
Jurs Pnsa 2
-17.3713
Jurs Pnsa 3
-17.3713
Jurs Ppsa 1
80.6697
Jurs Ppsa 3
8.58268
Jurs Wnsa 1
7.76426
Jurs Wnsa 2
-2.38409
Jurs Wnsa 3
-2.38409
Jurs Wpsa 1
11.0714
Jurs Wpsa 3
1.17791
Num Pi Bonds
0
Tcm Name En
Common Yarrow;Great Burdock Root
Admet Psa 2 D
17.3
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
1
Num H Donors
0
Admet Alog P98
-0.885
Admet Ext Ppb
-4.4059
Drug Likeness
0.361
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
1
Es Count Dds N
0
Es Count Ds Ch
0
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
1
Num Fragments
1
Num Hydrogens
2
Num Ring Bonds
0
Organic Count
2
Rad Of Gyration
0.57593
Shadow Xyfrac
0.71014
Shadow Xzfrac
0.71014
Shadow Yzfrac
0.66666
Strain Energy
1.09
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
30.0106
Molecular Sasa
170.406
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
4.45623
Shadow Ylength
3.4
Shadow Zlength
3.4
Admet Bbb Level
4
Isomeric Smiles
C=O
Molecular Savol
151.493
Num Atom Classes
2
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.20272
Admet Solubility
0.819
Canonical Smiles
C=O
Herb Alias Names
formalinmethanalParaformaldehyde50-00-0formolOxomethaneParaformMethylene oxideFormic aldehyde
Minimized Energy
0
Molecular Weight
30.010
Molecular Volume
25.38
Molecular Weight
30.026 g/mol
Num Macro Chains
0
Molecular Formula
CH2O
Molecular Formula
H2CO
Molecular Formula
CH2O
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
2
Num Explicit Bonds
1
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
0
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.4
Admet Ext Hepatotoxic
-1.62265
Admet Unknown Alog P98
0
Molecular Surface Area
46.46
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.255
Admet Ext Ppb Applicability#Md
8.4664
Fda Maximum Daily Dose (Fdamdd)
0.031
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.65689
Admet Ext Ppb Applicability#Mdpvalue
0.999773
Molecular Fractional Polar Surface Area
0.367
Admet Ext Hepatotoxic Applicability#Md
5.92775
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.187223
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.99999
Quantitative Estimate Of Drug Likeness（Qed）
0.361