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Herb: 12Ingredient: 1Meta-analysis: 1Reference: 1Target: 12Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34216
- Core Entity Id
- 41228
- Source Entity Count
- 1
- Preferred Name
- Sulfur dioxide
- Name En
- Pubchem Id
- 1119
- Smiles Canonical
- O=S=O
- Molecular Formula
- O2S
- Molecular Weight
- 64.0650
- Inchikey
- RAHZWNYVWXNFOC-UHFFFAOYSA-N
- Inchi
- InChI=1S/O2S/c1-3-2
- Isomeric Smiles
- O=S=O
- Cas Id
- Ob Score
- Mol Logp
- -0.6702
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3740
- Polar Surface Area
- 45.4400
- Molecular Volume
- 35.6700
- Alogp
- -0.0470
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sulfur Dioxide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sulfur dioxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sulfur dioxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sulfur dioxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
sulfur dioxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
0UZA3422Q4
Role
alias
Source
TCMBank
Preferred
No
Name
115004-27-8
Role
alias
Source
TCMBank
Preferred
No
Name
12396-99-5
Role
alias
Source
TCMBank
Preferred
No
Name
1239882-82-6
Role
alias
Source
TCMBank
Preferred
No
Name
7446-09-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
7446-09-5
Role
alias
Source
HERB_v2
Preferred
No
Name
7446/9/5
Role
alias
Source
TCMBank
Preferred
No
Name
8014-94-6
Role
alias
Source
TCMBank
Preferred
No
Name
83008-56-4
Role
alias
Source
TCMBank
Preferred
No
Name
89125-89-3
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1ARN
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1BHHQ
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015904447
Role
alias
Source
TCMBank
Preferred
No
Name
Anhydride, Sulfurous
Role
alias
Source
TCMBank
Preferred
No
Name
C09306
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 9001
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:18422
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1235997
Role
alias
Source
TCMBank
Preferred
No
Name
CTK2H7729
Role
alias
Source
TCMBank
Preferred
No
Name
Caswell No. 813
Role
alias
Source
TCMBank
Preferred
No
Name
D05961
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID6029672
Role
alias
Source
TCMBank
Preferred
No
Name
Dioxide, Sulfur
Role
alias
Source
TCMBank
Preferred
No
Name
E220
Role
alias
Source
TCMBank
Preferred
No
Name
EC 231-195-2
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 231-195-2
Role
alias
Source
TCMBank
Preferred
No
Name
EPA Pesticide Chemical Code 077601
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA 3039
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3039
Role
alias
Source
TCMBank
Preferred
No
Name
Fermenicide liquid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fermenicide liquid
Role
alias
Source
TCMBank
Preferred
No
Name
Fermenicide liquid
Role
alias
Source
HERB_v2
Preferred
No
Name
Fermenicide powder
Role
alias
Source
TCMBank
Preferred
No
Name
Fermenicide powder
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fermenicide powder
Role
alias
Source
HERB_v2
Preferred
No
Name
Fermenticide liquid
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 228
Role
alias
Source
TCMBank
Preferred
No
Name
I14-17276
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/O2S/c1-3-2
Role
alias
Source
TCMBank
Preferred
No
Name
LS-3224
Role
alias
Source
TCMBank
Preferred
No
Name
Oxosulfane oxide #
Role
alias
Source
TCMBank
Preferred
No
Name
R-764
Role
alias
Source
TCMBank
Preferred
No
Name
RAHZWNYVWXNFOC-UHFFFAOYSA-
Role
alias
Source
TCMBank
Preferred
No
Name
RAHZWNYVWXNFOC-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
SC-81833
Role
alias
Source
TCMBank
Preferred
No
Name
SULFUR-DIOXIDE
Role
alias
Source
TCMBank
Preferred
No
Name
Schwefel(IV)-oxid
Role
alias
Source
TCMBank
Preferred
No
Name
Schwefeldioxid
Role
alias
Source
TCMBank
Preferred
No
Name
Schwefeldioxyd
Role
alias
Source
TCMBank
Preferred
No
Name
Schwefeldioxyd [German]
Role
alias
Source
TCMBank
Preferred
No
Name
Siarki dwutlenek
Role
alias
Source
TCMBank
Preferred
No
Name
Siarki dwutlenek [Polish]
Role
alias
Source
TCMBank
Preferred
No
Name
Sulfur dioxide (SO2)
Role
alias
Source
TCMBank
Preferred
No
Name
Sulfur dioxide (SO2) 10% by volume or more SO2
Role
alias
Source
TCMBank
Preferred
No
Name
Sulfur dioxide [NF]
Role
alias
Source
TCMBank
Preferred
No
Name
Sulfur dioxide [UN1079] [Poison gas]
Role
alias
Source
TCMBank
Preferred
No
Name
Sulfur dioxide, >=99.9%
Role
alias
Source
TCMBank
Preferred
No
Name
Sulfur dioxide, >=99.98%
Role
alias
Source
TCMBank
Preferred
No
Name
Sulfur dioxide, puriss., >=99.9%
Role
alias
Source
TCMBank
Preferred
No
Name
Sulfur dioxide,liquid
Role
alias
Source
TCMBank
Preferred
No
Name
Sulfur oxide (SO2)
Role
alias
Source
TCMBank
Preferred
No
Name
Sulfur oxide (SO2)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sulfur oxide (SO2)
Role
alias
Source
HERB_v2
Preferred
No
Name
Sulfur superoxide
Role
alias
Source
TCMBank
Preferred
No
Name
Sulfur superoxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Sulfur superoxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sulfur(IV) oxide
Role
alias
Source
TCMBank
Preferred
No
Name
Sulfurous acid anhydride
Role
alias
Source
HERB_v2
Preferred
No
Name
Sulfurous acid anhydride
Role
alias
Source
TCMBank
Preferred
No
Name
Sulfurous acid anhydride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sulfurous anhydride
Role
alias
Source
HERB_v2
Preferred
No
Name
Sulfurous anhydride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sulfurous anhydride
Role
alias
Source
TCMBank
Preferred
No
Name
Sulfurous oxide
Role
alias
Source
TCMBank
Preferred
No
Name
Sulfurous oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sulfurous oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Surfur dioxide (anhydrous)
Role
alias
Source
TCMBank
Preferred
No
Name
TR-024070
Role
alias
Source
TCMBank
Preferred
No
Name
UN1079
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-0UZA3422Q4
Role
alias
Source
TCMBank
Preferred
No
Name
[SO2]
Role
alias
Source
TCMBank
Preferred
No
Name
dioxidosulfur
Role
alias
Source
TCMBank
Preferred
No
Name
sulfer dioxide
Role
alias
Source
TCMBank
Preferred
No
Name
sulphur dioxide
Role
alias
Source
HERB_v2
Preferred
No
Name
sulphur dioxide
Role
alias
Source
TCMBank
Preferred
No
Name
sulphur dioxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sulfur dioxide;sulfur dioxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
大蒜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA SUAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GarIic
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
0UZA3422Q4115004-27-812396-99-51239882-82-67446-09-57446/9/58014-94-683008-56-489125-89-3AC1L1ARNACMC-1BHHQAKOS015904447Anhydride, SulfurousC09306CCRIS 9001CHEBI:18422CHEMBL1235997CTK2H7729Caswell No. 813D05961DTXSID6029672Dioxide, SulfurE220EC 231-195-2EINECS 231-195-2EPA Pesticide Chemical Code 077601FEMA 3039FEMA No. 3039Fermenicide liquidFermenicide powderFermenticide liquidHSDB 228I14-17276InChI=1/O2S/c1-3-2LS-3224Oxosulfane oxide #R-764RAHZWNYVWXNFOC-UHFFFAOYSA-RAHZWNYVWXNFOC-UHFFFAOYSA-NSC-81833SULFUR-DIOXIDESchwefel(IV)-oxidSchwefeldioxidSchwefeldioxydSchwefeldioxyd [German]Siarki dwutlenekSiarki dwutlenek [Polish]Sulfur dioxide (SO2)Sulfur dioxide (SO2) 10% by volume or more SO2Sulfur dioxide [NF]Sulfur dioxide [UN1079] [Poison gas]Sulfur dioxide, >=99.9%Sulfur dioxide, >=99.98%Sulfur dioxide, puriss., >=99.9%Sulfur dioxide,liquidSulfur oxide (SO2)Sulfur superoxideSulfur(IV) oxideSulfurous acid anhydrideSulfurous anhydrideSulfurous oxideSurfur dioxide (anhydrous)TR-024070UN1079UNII-0UZA3422Q4[SO2]dioxidosulfursulfer dioxidesulphur dioxideSulfur dioxide;sulfur dioxide大蒜DA SUANGarIic
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045137
Tcmid
20463
Sym Map
SMIT17831
Pub Chem
1119
Tcmbank
TCMBANKIN000077TCMBANKIN057324
Etcm Ingredient
Sulfur dioxide
Itcmdb Generated
ITX-INGREDIENT-B6C2A04C6405
Attributes
Merged source attributes and domain-specific metadata.
Ic
0.91829
Jx
2.58014
Jy
3.30958
Bic
0.45914
Cic
0.66666
Phi
1.38666
Sic
0.57938
Log D
-0.047
Sc 0
3
Sc 1
2
Sc 2
1
Type
Other ingredients
Alog P
-0.047
Chi 0
2.7071
Chi 1
1.41421
Chi 2
0.7071
In Ch I
InChI=1S/O2S/c1-3-2
Mol Wt
64.065
Pmi X
0
Energy
95.65
Sc 3 C
0
Sc 3 P
0
Smiles
O=S=O
Zagreb
6
Chi 3 C
0
Chi 3 P
0
Chi V 0
2.04124
Chi V 1
1
Chi V 2
0.20412
Kappa 1
3
Kappa 2
2
Kappa 3
0
Mol Log P
-0.6701999999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
2.885
Chi 3 Ch
0
Dipole X
0.00028
Dipole Y
-0.00029
Dipole Z
0
Iac Mean
0.91829
In Ch Ikey
RAHZWNYVWXNFOC-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
大蒜
Admet Bbb
-0.534
Chi V 3 C
0
Chi V 3 P
0
Es Sum D O
14
Es Sum T N
0
E Adj Equ
4
E Adj Mag
2
Hba Count
0
Hbd Count
0
Iac Total
2.75488
Jurs Rasa
0
Jurs Rncg
0.5
Jurs Rncs
28.1794
Jurs Rpcg
1
Jurs Rpcs
51.2146
Jurs Rpsa
1
Jurs Sasa
164.575
Jurs Tasa
0
Jurs Tpsa
164.575
Num Atoms
3
Num Bonds
2
Num Rings
0
Shadow Xy
15.2567
Shadow Xz
15.2567
Shadow Yz
8.93916
Shadow Nu
1.66091
Tcm Name2
DA SUAN
V Adj Equ
8.91968
V Adj Mag
8
Mol2 Path
/TCM_database/2003_3d_all/7978.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0.00039
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
2.59999
Kappa 2 Am
1.59999
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
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
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
-62.146
Jurs Dpsa 3
126.89
Jurs Fnsa 1
0.6888
Jurs Fnsa 2
-0.81008
Jurs Fnsa 3
-0.40504
Jurs Fpsa 1
0.31119
Jurs Fpsa 2
0.36597
Jurs Fpsa 3
0.36597
Jurs Pnsa 1
113.361
Jurs Pnsa 2
-133.318
Jurs Pnsa 3
-66.6591
Jurs Ppsa 1
51.2146
Jurs Ppsa 3
60.2311
Jurs Wnsa 1
18.6564
Jurs Wnsa 2
-21.9409
Jurs Wnsa 3
-10.9704
Jurs Wpsa 1
8.42865
Jurs Wpsa 3
9.91255
Num Pi Bonds
0
Tcm Name En
GarIic
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
0.544
Admet Ext Ppb
-3.57682
Drug Likeness
0.374
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
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
2
Num Fragments
1
Num Hydrogens
0
Num Ring Bonds
0
Organic Count
3
Rad Of Gyration
1.19996
Shadow Xyfrac
0.70877
Shadow Xzfrac
0.70877
Shadow Yzfrac
0.68975
Strain Energy
95.65
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
63.9619
Molecular Sasa
174.77
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
5.9793
Shadow Ylength
3.6
Shadow Zlength
3.6
Admet Bbb Level
3
Isomeric Smiles
O=S=O
Molecular Savol
159.337
Num Atom Classes
2
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.39872
Admet Solubility
-0.516
Canonical Smiles
O=S=O
Herb Alias Names
sulphur dioxideSulfurous anhydride7446-09-5Sulfurous oxideSulfur superoxideFermenicide liquidFermenicide powderSulfur oxide (SO2)Sulfurous acid anhydride
Minimized Energy
0
Molecular Weight
63.960
Molecular Volume
35.67
Molecular Weight
64.07 g/mol
Num Macro Chains
0
Molecular Formula
O2S
Molecular Formula
SO2
Molecular Formula
O2S
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
3
Num Explicit Bonds
2
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
0
Molecular Polar Sasa
70.3297
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.626
Admet Ext Hepatotoxic
-1.89865
Admet Unknown Alog P98
0
Molecular Surface Area
45.44
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
45.44
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.402
Admet Ext Ppb Applicability#Md
13.3998
Fda Maximum Daily Dose (Fdamdd)
0.000
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
24.2017
Admet Ext Ppb Applicability#Mdpvalue
0.001305
Molecular Fractional Polar Surface Area
1
Admet Ext Hepatotoxic Applicability#Md
8.67261
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.622789
Quantitative Estimate Of Drug Likeness（Qed）
0.000