Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 11Ingredient: 1Target: 12Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17485
- Core Entity Id
- 22604
- Source Entity Count
- 1
- Preferred Name
- Dmds
- Name En
- Pubchem Id
- 12232
- Smiles Canonical
- CSSC
- Molecular Formula
- C2H6S2
- Molecular Weight
- 94.2040
- Inchikey
- WQOXQRCZOLPYPM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C2H6S2/c1-3-4-2/h1-2H3
- Isomeric Smiles
- CSSC
- Cas Id
- 624-92-0
- Ob Score
- 39.2735
- Mol Logp
- 1.6274
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4530
- Polar Surface Area
- 50.6000
- Molecular Volume
- 77.8600
- Alogp
- 1.3850
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dmds
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dmds
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dmds
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(Methyldisulfanyl)methane
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Methyldisulfanyl)methane
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-Dithiabutane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Dithiabutane
Role
alias
Source
HERB_v2
Preferred
No
Name
624-92-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
624-92-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimethyl disulfide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dimethyl disulfide
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimethyl disulphide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dimethyl disulphide
Role
alias
Source
HERB_v2
Preferred
No
Name
Disulfide, dimethyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
Disulfide, dimethyl
Role
alias
Source
HERB_v2
Preferred
No
Name
METHYL DISULFIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
METHYL DISULFIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dimethyl Disulfide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
dimethyl disulfide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
薤白
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Allium chinense
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XIE BAI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
洋葱;韭菜;大蒜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YANG CONG;JIU CAI;DA SUAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Onion;Tuber Onion;GarIic
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1/4)x>>u paragraph signthornAoAN
Role
alias
Source
TCMBank
Preferred
No
Name
(CH3S)2
Role
alias
Source
TCMBank
Preferred
No
Name
(METHYLDISULFANYL)METHYL
Role
alias
Source
TCMBank
Preferred
No
Name
(Methyldithio)methane
Role
alias
Source
TCMBank
Preferred
No
Name
(T)DIMETHYL DISULFIDE
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Dimethyldisulfane
Role
alias
Source
TCMBank
Preferred
No
Name
224638-EP2371831A1
Role
alias
Source
TCMBank
Preferred
No
Name
3P8D642K5E
Role
alias
Source
TCMBank
Preferred
No
Name
595560-92-2
Role
alias
Source
TCMBank
Preferred
No
Name
A833808
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1Z53
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q4HEQ
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q4HER
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-25305
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS009157459
Role
alias
Source
TCMBank
Preferred
No
Name
AN-22028
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM233038
Role
alias
Source
TCMBank
Preferred
No
Name
C08371
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-624-92-0
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 2939
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:4608
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1347061
Role
alias
Source
TCMBank
Preferred
No
Name
CTK2F3131
Role
alias
Source
TCMBank
Preferred
No
Name
D0714
Role
alias
Source
TCMBank
Preferred
No
Name
DMDS
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_5117
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_25117
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_77673
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID4025117
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl disulfide [UN2381] [Flammable liquid]
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl disulfide, 98%
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl disulfide, 99%
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl disulfide, >=98%, FG
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl disulfide, >=99.0%
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl disulfide, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl disulfide, natural, >=98%, FG
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl disulfide, purum, >=98.0% (GC)
Role
alias
Source
TCMBank
Preferred
No
Name
EC 210-871-0
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 210-871-0
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 272-923-9
Role
alias
Source
TCMBank
Preferred
No
Name
EN300-36043
Role
alias
Source
TCMBank
Preferred
No
Name
F0001-1676
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3536
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0625135
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 6400
Role
alias
Source
TCMBank
Preferred
No
Name
I09-0129
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C2H6S2/c1-3-4-2/h1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
KB-76616
Role
alias
Source
TCMBank
Preferred
No
Name
KS-000017OV
Role
alias
Source
TCMBank
Preferred
No
Name
LS-1499
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-7451882535
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00008561
Role
alias
Source
TCMBank
Preferred
No
Name
MeS-SMe
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl disulfide (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-003-929-787
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091798-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091798-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00259075-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 9370
Role
alias
Source
TCMBank
Preferred
No
Name
PubChem9665
Role
alias
Source
TCMBank
Preferred
No
Name
Q-100719
Role
alias
Source
TCMBank
Preferred
No
Name
RP18575
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-021489
Role
alias
Source
TCMBank
Preferred
No
Name
TL8004165
Role
alias
Source
TCMBank
Preferred
No
Name
TR-021489
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_201525
Role
alias
Source
TCMBank
Preferred
No
Name
UN 2381
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-3P8D642K5E
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: 1SS1
Role
alias
Source
TCMBank
Preferred
No
Name
WQOXQRCZOLPYPM-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC8221057
Role
alias
Source
TCMBank
Preferred
No
Name
dimethydisulfide
Role
alias
Source
TCMBank
Preferred
No
Name
methyl disulphide
Role
alias
Source
TCMBank
Preferred
No
Name
methyldisulfanyl methane
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(Methyldisulfanyl)methane2,3-Dithiabutane624-92-0Dimethyl disulfideDimethyl disulphideDisulfide, dimethylMETHYL DISULFIDE薤白Allium chinenseXIE BAI5.理气药(22-22)qi-regulating medicinal洋葱;韭菜;大蒜YANG CONG;JIU CAI;DA SUANCommon Onion;Tuber Onion;GarIic(1/4)x>>u paragraph signthornAoAN(CH3S)2(METHYLDISULFANYL)METHYL(Methyldithio)methane(T)DIMETHYL DISULFIDE1,2-Dimethyldisulfane224638-EP2371831A13P8D642K5E595560-92-2A833808AC1L1Z53AC1Q4HEQAC1Q4HERAI3-25305AKOS009157459AN-22028BDBM233038C08371CAS-624-92-0CCRIS 2939CHEBI:4608CHEMBL1347061CTK2F3131D0714DSSTox_CID_5117DSSTox_GSID_25117DSSTox_RID_77673DTXSID4025117Dimethyl disulfide [UN2381] [Flammable liquid]Dimethyl disulfide, 98%Dimethyl disulfide, 99%Dimethyl disulfide, >=98%, FGDimethyl disulfide, >=99.0%Dimethyl disulfide, analytical standardDimethyl disulfide, natural, >=98%, FGDimethyl disulfide, purum, >=98.0% (GC)EC 210-871-0EINECS 210-871-0EINECS 272-923-9EN300-36043F0001-1676FEMA No. 3536FT-0625135HSDB 6400I09-0129InChI=1/C2H6S2/c1-3-4-2/h1-2HKB-76616KS-000017OVLS-1499MCULE-7451882535MFCD00008561MeS-SMeMethyl disulfide (8CI)MolPort-003-929-787NCGC00091798-01NCGC00091798-02NCGC00259075-01NSC 9370PubChem9665Q-100719RP18575RTR-021489TL8004165TR-021489Tox21_201525UN 2381UNII-3P8D642K5EWLN: 1SS1WQOXQRCZOLPYPM-UHFFFAOYSA-NZINC8221057dimethydisulfidemethyl disulphidemethyldisulfanyl methane
Cross References
Trusted external identifiers retained for this final record.
Cas
624-92-0
Herb
HBIN024332HBIN024063
Npass
NPC194465
Tcmid
365276341
Tcmsp
MOL007621
Sym Map
SMIT09020SMIT15164
Pub Chem
12232
Tcmbank
TCMBANKIN005455TCMBANKIN055776TCMBANKIN061943
Etcm Ingredient
dimethyl disulfide
Itcmdb Generated
ITX-INGREDIENT-2EAAA969D08CITX-INGREDIENT-B0F599E71C98ITX-INGREDIENT-3406E090A0A9
Attributes
Merged source attributes and domain-specific metadata.
Ic
1
Jx
1.70936
Jy
1.9059
Bic
0.63092
Cic
1
Phi
4.34749
Sic
0.5
Log D
1.385
Sc 0
4
Sc 1
3
Sc 2
2
Type
Other ingredients
Alog P
1.385
Chi 0
3.41421
Chi 1
1.91421
Chi 2
1
In Ch I
InChI=1S/C2H6S2/c1-3-4-2/h1-2H3
Mol Wt
94.20400000000001
Pmi X
4.7234
Cas Id
624-92-0
Energy
0.21
Sc 3 C
0
Sc 3 P
1
Smiles
S(C([H])([H])[H])SC([H])([H])[H]
Zagreb
10
37 Flag
37
Chi 3 C
0
Chi 3 P
0.5
Chi V 0
4.44948
Chi V 1
3.94948
Chi V 2
3
C Count
2
Kappa 1
4
Kappa 2
3
Kappa 3
4
Mol Log P
1.6274
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
2
Version
v1,v2
Alog P Mr
26.98
Chi 3 Ch
0
Dipole X
-1e-05
Dipole Y
0
Dipole Z
-1e-05
Iac Mean
1.37095
In Ch Ikey
WQOXQRCZOLPYPM-UHFFFAOYSA-N
Is Chiral
0
Ob Score
39.2735355639.274
Suppress
0
Tcm Name
薤白
Chi V 3 C
0
Chi V 3 P
1.5
Es Sum D O
0
Es Sum T N
0
E Adj Equ
8.91968
E Adj Mag
8
Hba Count
0
Hbd Count
0
Iac Total
13.7095
Jurs Rasa
1
Jurs Rncg
0.46255
Jurs Rncs
19.9991
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
227.651
Jurs Tasa
227.651
Jurs Tpsa
0
Num Atoms
4
Num Bonds
3
Num Rings
0
Shadow Xy
26.1514
Shadow Xz
22.9025
Shadow Yz
12.5524
Shadow Nu
2.23115
Tcm Name2
Allium chinense
V Adj Equ
15.2709
V Adj Mag
15.5098
Mol2 Path
/TCM_database/5.理气药(22-22)/薤白/structure/Allium chinense/dimethyl disulfide.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0
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
4.69999
Kappa 2 Am
3.69999
Kappa 3 Am
4.28823
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
0
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
4.12
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-227.651
Jurs Dpsa 3
9.76293
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.21151
Jurs Fnsa 3
-0.04289
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
227.651
Jurs Pnsa 2
-48.1483
Jurs Pnsa 3
-9.76294
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
51.8249
Jurs Wnsa 2
-10.961
Jurs Wnsa 3
-2.22255
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
XIE BAI
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
0
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
0
Num H Donors
0
Admet Alog P98
1.385
Admet Ext Ppb
-4.79163
Drug Likeness
0.453
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
2
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
6
Num Ring Bonds
0
Organic Count
4
Rad Of Gyration
1.5112
Shadow Xyfrac
0.68394
Shadow Xzfrac
0.79204
Shadow Yzfrac
0.73245
Strain Energy
0.23
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
93.9911
Molecular Sasa
249.351
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.03217
Shadow Ylength
4.76038
Shadow Zlength
3.6
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
4
Isomeric Smiles
CSSC
Molecular Savol
228.368
Molecule Weight
94.22
Num Atom Classes
2
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.26367
Admet Solubility
-1.243
Canonical Smiles
CSSC
Herb Alias Names
Dimethyl disulfide624-92-0METHYL DISULFIDEDimethyldisulfideDimethyl disulphideDisulfide, dimethyl2,3-Dithiabutane(Methyldisulfanyl)methaneMethyldisulfide
Minimized Energy
-0.02
Molecular Weight
93.990
Molecular Volume
77.86
Molecular Weight
94.199
Molecule Formula
C2H6S2
Num Macro Chains
0
Molecular Formula
C2H6S2
Molecular Formula
C2H6S2
Molecular Formula
C2H6S2
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
73.7647
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.78
Admet Ext Hepatotoxic
-3.55401
Admet Unknown Alog P98
0
Molecular Surface Area
115.6
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
50.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.295
Admet Ext Ppb Applicability#Md
7.40218
Fda Maximum Daily Dose (Fdamdd)
0.135
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.47144
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.437
Admet Ext Hepatotoxic Applicability#Md
6.09316
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.235748
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999967
Quantitative Estimate Of Drug Likeness（Qed）
0.453