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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25915
- Core Entity Id
- 31997
- Source Entity Count
- 1
- Preferred Name
- Mesylmethane
- Name En
- Pubchem Id
- 6213
- Smiles Canonical
- CS(=O)(=O)C
- Molecular Formula
- C2H6O2S
- Molecular Weight
- 94.1350
- Inchikey
- HHVIBTZHLRERCL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3
- Isomeric Smiles
- CS(=O)(=O)C
- Cas Id
- 67-71-0
- Ob Score
- 40.1150
- Mol Logp
- -0.3392
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4110
- Polar Surface Area
- 42.5200
- Molecular Volume
- 71.6800
- Alogp
- -0.2210
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mesylmethane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mesylmethane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mesylmethane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
67-71-0
Role
alias
Source
HERB_v2
Preferred
No
Name
67-71-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
DIMETHYLSULFONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dimethyl sulfone
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimethyl sulphone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dimethyl sulphone
Role
alias
Source
HERB_v2
Preferred
No
Name
Methane, sulfonylbis-
Role
alias
Source
HERB_v2
Preferred
No
Name
Methane, sulfonylbis-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl sulfone
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl sulfone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylsulfonylmethane
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylsulfonylmethane
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sulfonylbismethane
Role
alias
Source
HERB_v2
Preferred
No
Name
Sulfonylbismethane
Role
alias
Source
itcmdb_public
Preferred
No
Name
sulfonyldimethane
Role
alias
Source
HERB_v2
Preferred
No
Name
sulfonyldimethane
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dimethyl Sulfone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
木贼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU ZEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Scouring Rush
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(methylsulphonyl)methane
Role
alias
Source
TCMBank
Preferred
No
Name
162163-EP2281815A1
Role
alias
Source
TCMBank
Preferred
No
Name
2-Thiapropane2,2-dioxide
Role
alias
Source
TCMBank
Preferred
No
Name
41631_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
54841-73-5
Role
alias
Source
TCMBank
Preferred
No
Name
74380-EP2269993A1
Role
alias
Source
TCMBank
Preferred
No
Name
74380-EP2270002A1
Role
alias
Source
TCMBank
Preferred
No
Name
74380-EP2308857A1
Role
alias
Source
TCMBank
Preferred
No
Name
74380-EP2371797A1
Role
alias
Source
TCMBank
Preferred
No
Name
74380-EP2371798A1
Role
alias
Source
TCMBank
Preferred
No
Name
74380-EP2371800A1
Role
alias
Source
TCMBank
Preferred
No
Name
74380-EP2371804A1
Role
alias
Source
TCMBank
Preferred
No
Name
90984-EP2280012A2
Role
alias
Source
TCMBank
Preferred
No
Name
90984-EP2305248A1
Role
alias
Source
TCMBank
Preferred
No
Name
9H4PO4Z4FT
Role
alias
Source
TCMBank
Preferred
No
Name
A835859
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1M1F
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-209o0h
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-25306
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015897615
Role
alias
Source
TCMBank
Preferred
No
Name
AN-23767
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-35391
Role
alias
Source
TCMBank
Preferred
No
Name
Ambap67-71-0
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50026473
Role
alias
Source
TCMBank
Preferred
No
Name
C11142
Role
alias
Source
TCMBank
Preferred
No
Name
C2H6O2S
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-67-71-0
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-214558
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 2938
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:9349
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL25028
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-12200
Role
alias
Source
TCMBank
Preferred
No
Name
CTK2F2883
Role
alias
Source
TCMBank
Preferred
No
Name
Certified Reference Material
Role
alias
Source
TCMBank
Preferred
No
Name
DB-050533
Role
alias
Source
TCMBank
Preferred
No
Name
DMSO2
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_23937
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_43937
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID4043937
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl sulfone, 98%
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl sulfone, Standard for quantitative NMR, TraceCERT(R)
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 200-665-9
Role
alias
Source
TCMBank
Preferred
No
Name
EN300-79559
Role
alias
Source
TCMBank
Preferred
No
Name
F0001-1776
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0625160
Role
alias
Source
TCMBank
Preferred
No
Name
HHVIBTZHLRERCL-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
I09-1058
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C2H6O2S/c1-5(2,3)4/h1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
KB-50116
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000V5O
Role
alias
Source
TCMBank
Preferred
No
Name
KSC352Q8H
Role
alias
Source
TCMBank
Preferred
No
Name
LS-90358
Role
alias
Source
TCMBank
Preferred
No
Name
Lignisul MSM
Role
alias
Source
TCMBank
Preferred
No
Name
M0509
Role
alias
Source
TCMBank
Preferred
No
Name
M1239
Role
alias
Source
TCMBank
Preferred
No
Name
M81705_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-3320409932
Role
alias
Source
TCMBank
Preferred
No
Name
METHANESULFONYLMETHANE
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00007566
Role
alias
Source
TCMBank
Preferred
No
Name
Methane, 1,1'-sulfonylbis-
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl sulfone (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Methylsulfonyl methane
Role
alias
Source
TCMBank
Preferred
No
Name
Methylsulfonylmethane, Pharmaceutical Secondary Standard
Role
alias
Source
TCMBank
Preferred
No
Name
Methylsulfonylmethane, United States Pharmacopeia (USP) Reference Standard
Role
alias
Source
TCMBank
Preferred
No
Name
MolMap_000019
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-003-666-648
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095990-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00357027-01
Role
alias
Source
TCMBank
Preferred
No
Name
NE10495
Role
alias
Source
TCMBank
Preferred
No
Name
NSC63345
Role
alias
Source
TCMBank
Preferred
No
Name
Opti MSM
Role
alias
Source
TCMBank
Preferred
No
Name
RL04588
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-022731
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1505358
Role
alias
Source
TCMBank
Preferred
No
Name
Sulfone, dimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Sulfonylbis-methane
Role
alias
Source
TCMBank
Preferred
No
Name
Sulphonylbismethane
Role
alias
Source
TCMBank
Preferred
No
Name
TL8004770
Role
alias
Source
TCMBank
Preferred
No
Name
TR-022731
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0007185
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_303712
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-9H4PO4Z4FT
Role
alias
Source
TCMBank
Preferred
No
Name
Z417007936
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC04658606
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC4658606
Role
alias
Source
TCMBank
Preferred
No
Name
dimethylsulfon
Role
alias
Source
TCMBank
Preferred
No
Name
dimethylsulphone
Role
alias
Source
TCMBank
Preferred
No
Name
mesylmethane
Role
alias
Source
TCMBank
Preferred
No
Name
methy sulfone
Role
alias
Source
TCMBank
Preferred
No
Name
methyl sulfonmethane
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
67-71-0DIMETHYLSULFONEDimethyl sulfoneDimethyl sulphoneMethane, sulfonylbis-Methyl sulfoneMethylsulfonylmethaneSulfonylbismethanesulfonyldimethane木贼MU ZEICommon Scouring Rush(methylsulphonyl)methane162163-EP2281815A12-Thiapropane2,2-dioxide41631_FLUKA54841-73-574380-EP2269993A174380-EP2270002A174380-EP2308857A174380-EP2371797A174380-EP2371798A174380-EP2371800A174380-EP2371804A190984-EP2280012A290984-EP2305248A19H4PO4Z4FTA835859AC1L1M1FACMC-209o0hAI3-25306AKOS015897615AN-23767ANW-35391Ambap67-71-0BDBM50026473C11142C2H6O2SCAS-67-71-0CCG-214558CCRIS 2938CHEBI:9349CHEMBL25028CJ-12200CTK2F2883Certified Reference MaterialDB-050533DMSO2DSSTox_CID_23937DSSTox_GSID_43937DTXSID4043937Dimethyl sulfone, 98%Dimethyl sulfone, Standard for quantitative NMR, TraceCERT(R)EINECS 200-665-9EN300-79559F0001-1776FT-0625160HHVIBTZHLRERCL-UHFFFAOYSA-NI09-1058InChI=1/C2H6O2S/c1-5(2,3)4/h1-2HKB-50116KS-00000V5OKSC352Q8HLS-90358Lignisul MSMM0509M1239M81705_ALDRICHMCULE-3320409932METHANESULFONYLMETHANEMFCD00007566Methane, 1,1'-sulfonylbis-Methyl sulfone (8CI)Methylsulfonyl methaneMethylsulfonylmethane, Pharmaceutical Secondary StandardMethylsulfonylmethane, United States Pharmacopeia (USP) Reference StandardMolMap_000019MolPort-003-666-648NCGC00095990-01NCGC00357027-01NE10495NSC63345Opti MSMRL04588RTR-022731SPECTRUM1505358Sulfone, dimethyl-Sulfonylbis-methaneSulphonylbismethaneTL8004770TR-022731TRA0007185Tox21_303712UNII-9H4PO4Z4FTZ417007936ZINC04658606ZINC4658606dimethylsulfondimethylsulphonemethy sulfonemethyl sulfonmethane
Cross References
Trusted external identifiers retained for this final record.
Cas
67-71-0
Herb
HBIN034809HBIN024083
Npass
NPC256853
Tcmid
6407
Tcmsp
MOL007875
Sym Map
SMIT09232SMIT15177
Tcm Id
22423
Pub Chem
6213
Tcmbank
TCMBANKIN055782TCMBANKIN061936
Etcm Ingredient
Dimethyl sulfone
Itcmdb Generated
ITX-INGREDIENT-CDA069E3E1E1ITX-INGREDIENT-DE96319A7BA3
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.52192
Jx
3.41685
Jy
4.04402
Bic
0.58876
Cic
0.8
Phi
0.96126
Sic
0.65545
Log D
-0.221
Sc 0
5
Sc 1
4
Sc 2
6
Type
Other ingredients
Alog P
-0.221
Chi 0
4.5
Chi 1
2
Chi 2
3
In Ch I
InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3
Mol Wt
94.135
Pmi X
11.7619
Cas Id
67-71-0
Energy
81.23
Sc 3 C
4
Sc 3 P
0
Smiles
O=S(C([H])([H])[H])(C([H])([H])[H])=O
Zagreb
20
Chi 3 C
2
Chi 3 P
0
Chi V 0
4.04124
Chi V 1
3.44948
Chi V 2
3.42886
Kappa 1
5
Kappa 2
1
Kappa 3
0
Mol Log P
-0.3391999999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
20.035
Chi 3 Ch
0
Dipole X
1.96237
Dipole Y
-3.08451
Dipole Z
-0.82476
Iac Mean
1.68581
In Ch Ikey
HHVIBTZHLRERCL-UHFFFAOYSA-N
Is Chiral
0
Ob Score
40.11540.1152959
Suppress
0
Tcm Name
木贼
Admet Bbb
-0.77
Chi V 3 C
1.40824
Chi V 3 P
0
Es Sum D O
19.263
Es Sum T N
0
E Adj Equ
12.9804
E Adj Mag
43.0196
Hba Count
2
Hbd Count
0
Iac Total
18.544
Jurs Rasa
0.54618
Jurs Rncg
0.4601
Jurs Rncs
16.4658
Jurs Rpcg
1
Jurs Rpcs
23.9345
Jurs Rpsa
0.45381
Jurs Sasa
210.93
Jurs Tasa
115.208
Jurs Tpsa
95.7224
Num Atoms
5
Num Bonds
4
Num Rings
0
Shadow Xy
23.8706
Shadow Xz
19.7612
Shadow Yz
16.4812
Shadow Nu
1.55951
Tcm Name2
MU ZEI
V Adj Equ
22.6095
V Adj Mag
24
Mol2 Path
/TCM_database/2003_3d_all/2536.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
3.7477
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
4.94999
Kappa 2 Am
0.97097
Kappa 3 Am
0
Num Hdonors
0
Num Chains
3
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
2.319
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-163.061
Jurs Dpsa 3
76.1092
Jurs Fnsa 1
0.88652
Jurs Fnsa 2
-1.11891
Jurs Fnsa 3
-0.22514
Jurs Fpsa 1
0.11347
Jurs Fpsa 2
0.13568
Jurs Fpsa 3
0.13568
Jurs Pnsa 1
186.996
Jurs Pnsa 2
-236.011
Jurs Pnsa 3
-47.4884
Jurs Ppsa 1
23.9345
Jurs Ppsa 3
28.6208
Jurs Wnsa 1
39.4431
Jurs Wnsa 2
-49.7818
Jurs Wnsa 3
-10.0168
Jurs Wpsa 1
5.0485
Jurs Wpsa 3
6.03698
Num Pi Bonds
0
Tcm Name En
Common Scouring Rush
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
-0.221
Admet Ext Ppb
-5.36544
Drug Likeness
0.411
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
5
Rad Of Gyration
1.18845
Shadow Xyfrac
0.61866
Shadow Xzfrac
0.69117
Shadow Yzfrac
0.66614
Strain Energy
1.16
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
94.0089
Molecular Sasa
238.153
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
6.67738
Shadow Ylength
5.77835
Shadow Zlength
4.28171
Admet Bbb Level
3
Isomeric Smiles
CS(=O)(=O)C
Molecular Savol
208.947
Molecule Weight
94.15
Num Atom Classes
3
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.0893
Admet Solubility
-0.157
Canonical Smiles
CS(=O)(=O)C
Herb Alias Names
Dimethyl sulfoneMethyl sulfone67-71-0MethylsulfonylmethaneDIMETHYLSULFONEDimethyl sulphoneSulfonylbismethaneMethane, sulfonylbis-sulfonyldimethane(methylsulfonyl)methane
Minimized Energy
80.07
Molecular Weight
94.010
Molecular Volume
71.68
Molecular Weight
94.1328
Molecule Formula
C2H6O2S
Num Macro Chains
0
Molecular Formula
C2H6O2S
Molecular Formula
C2H6O2S
Molecular Formula
C2H6O2S
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
5
Num Explicit Bonds
4
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
0
Molecular Polar Sasa
82.9517
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.199
Admet Ext Hepatotoxic
-1.184
Admet Unknown Alog P98
0
Molecular Surface Area
107.52
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
2
Molecular Polar Surface Area
42.52
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.348
Admet Ext Ppb Applicability#Md
7.83915
Fda Maximum Daily Dose (Fdamdd)
0.038
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.478
Admet Ext Ppb Applicability#Mdpvalue
0.999996
Molecular Fractional Polar Surface Area
0.395
Admet Ext Hepatotoxic Applicability#Md
6.67984
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.055513
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999003
Quantitative Estimate Of Drug Likeness（Qed）
0.411