Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 2Herb: 5Ingredient: 1Reference: 3Target: 12Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36788
- Core Entity Id
- 44088
- Source Entity Count
- 1
- Preferred Name
- Wln: scn2r
- Name En
- Pubchem Id
- 16741
- Smiles Canonical
- C1=CC=C(C=C1)CCN=C=S
- Molecular Formula
- C9H9NS
- Molecular Weight
- 163.2450
- Inchikey
- IZJDOKYDEWTZSO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
- Isomeric Smiles
- C1=CC=C(C=C1)CCN=C=S
- Cas Id
- 130638
- Ob Score
- 53.7007
- Mol Logp
- 2.3319
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4920
- Polar Surface Area
- 44.4500
- Molecular Volume
- 127.5900
- Alogp
- 2.9170
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
WLN: SCN2R
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Wln: Scn2R
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Wln: scn2r
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Wln: scn2r
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2-Isothiocyanatoethyl)benzene
Role
alias
Source
HERB_v2
Preferred
No
Name
.beta.-Phenethyl isothiocyanate
Role
alias
Source
TCMBank
Preferred
No
Name
.beta.-Phenylethyl isothiocyanate
Role
alias
Source
TCMBank
Preferred
No
Name
2-Phenylethyl isothiocyanate
Role
alias
Source
TCMBank
Preferred
No
Name
2-Phenylethyl isothiocyanate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Phenylethyl isothiocyanate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-isothiocyanatoethylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-isothiocyanatoethylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
2257-09-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
2257-09-2
Role
alias
Source
HERB_v2
Preferred
No
Name
2257-09-2
Role
alias
Source
TCMBank
Preferred
No
Name
253731_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
4-12-00-02476 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
77972_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 2084162
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, (2-isothiocyanatoethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzene, (2-isothiocyanatoethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzene, (2-isothiocyanatoethyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3146
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 218-855-5
Role
alias
Source
TCMBank
Preferred
No
Name
ISOTHIOCYANIC ACID, PHENETHYL ESTER
Role
alias
Source
itcmdb_public
Preferred
No
Name
ISOTHIOCYANIC ACID, PHENETHYL ESTER
Role
alias
Source
HERB_v2
Preferred
No
Name
Isothiocyanic acid, phenethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_041942
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 87868
Role
alias
Source
TCMBank
Preferred
No
Name
PEITC
Role
alias
Source
TCMBank
Preferred
No
Name
PEITC
Role
alias
Source
itcmdb_public
Preferred
No
Name
PEITC
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenethyl isothiocyanate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenethyl isothiocyanate
Role
alias
Source
TCMBank
Preferred
No
Name
Phenethyl isothiocyanate
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenethyl mustard oil
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylaethylsenfoel
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenylaethylsenfoel
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenylaethylsenfoel
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylaethylsenfoel [German]
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylethyl isothiocyanate
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenylethyl isothiocyanate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenylethyl isothiocyanate
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylethyl mustard oil
Role
alias
Source
TCMBank
Preferred
No
Name
W401404_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
ZERO/008133
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC02022074
Role
alias
Source
TCMBank
Preferred
No
Name
白芥子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Sinapis alba
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BAI JIE ZI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.温化寒痰药(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
cold-phlegm resolving and warming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2-Isothiocyanatoethyl)benzene.beta.-Phenethyl isothiocyanate.beta.-Phenylethyl isothiocyanate2-Phenylethyl isothiocyanate2-isothiocyanatoethylbenzene2257-09-2253731_ALDRICH4-12-00-02476 (Beilstein Handbook Reference)77972_FLUKABRN 2084162Benzene, (2-isothiocyanatoethyl)-CCRIS 3146EINECS 218-855-5ISOTHIOCYANIC ACID, PHENETHYL ESTERNCI60_041942NSC 87868PEITCPhenethyl isothiocyanatePhenethyl mustard oilPhenylaethylsenfoelPhenylaethylsenfoel [German]Phenylethyl isothiocyanatePhenylethyl mustard oilW401404_ALDRICHZERO/008133ZINC02022074白芥子Sinapis albaBAI JIE ZI9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal1.温化寒痰药(8-8)cold-phlegm resolving and warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
2257-09-2
Herb
HBIN018237HBIN039468HBIN048359
Npass
NPC244738
Tcmid
1710331787
Tcmsp
MOL003918
Sym Map
SMIT05919SMIT17179
Tcm Id
2363323634
Pub Chem
16741
Tcmbank
TCMBANKIN058350TCMBANKIN017044
Drug Bank
DB12695
Itcmdb Generated
ITX-INGREDIENT-2A58C9BC0869
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.84535
Jx
2.40597
Jy
2.45199
Bic
0.71133
Cic
0.61408
Phi
3.5265
Sic
0.82249
Log D
2.904
Sc 0
11
Sc 1
11
Sc 2
12
Type
Other ingredients
Alog P
2.917
Chi 0
7.94131
Chi 1
5.43185
Chi 2
3.99981
In Ch I
InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
Mol Wt
163.245
Pmi X
17.6191
Cas Id
130638
Energy
18.35
Sc 3 C
1
Sc 3 P
13
Smiles
C1=CC=C(C=C1)CCN=C=S
Zagreb
46
37 Flag
37
Chi 3 C
0.20412
Chi 3 P
2.94067
Chi V 0
6.97292
Chi V 1
3.91644
Chi V 2
2.39118
C Count
9
Kappa 1
9.0909
Kappa 2
5.625
Kappa 3
3.78698
Mol Log P
2.3319
N Count
1
O Count
0
P Count
0
Sc 3 Ch
0
S Count
1
Version
v1,v2
Alog P Mr
50.696
Chi 3 Ch
0
Dipole X
2.48931
Dipole Y
-1.27782
Dipole Z
-0.00043
Iac Mean
1.46899
In Ch Ikey
IZJDOKYDEWTZSO-UHFFFAOYSA-N
Is Chiral
0
Ob Score
53.7007065753.70070753.701
Suppress
0
Tcm Name
白芥子
Admet Bbb
0.568
Chi V 3 C
0.11785
Chi V 3 P
1.54875
Es Sum D O
0
Es Sum T N
0
E Adj Equ
86.9518
E Adj Mag
110.039
Hba Count
1
Hbd Count
0
Iac Total
29.3799
Jurs Rasa
0.94163
Jurs Rncg
0.38954
Jurs Rncs
7.83853
Jurs Rpcg
0.52316
Jurs Rpcs
12.1303
Jurs Rpsa
0.05836
Jurs Sasa
344.776
Jurs Tasa
324.653
Jurs Tpsa
20.1221
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
49.9973
Shadow Xz
36.8193
Shadow Yz
16.9783
Shadow Nu
3.463
Tcm Name2
Sinapis alba
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/1.温化寒痰药(8-8)/白芥子/Sinapis alba/structure/Phenethyl isothiocyanate.mol2
Chi V 3 Ch
0
Dipole Mag
2.79812
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
2.346
Es Sum Ds N
3.831
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.1198
Kappa 2 Am
4.7774
Kappa 3 Am
3.0766
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
10.218
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.293
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
-250.58
Jurs Dpsa 3
18.0485
Jurs Fnsa 1
0.86339
Jurs Fnsa 2
-0.51451
Jurs Fnsa 3
-0.04472
Jurs Fpsa 1
0.1366
Jurs Fpsa 2
0.01526
Jurs Fpsa 3
0.00762
Jurs Pnsa 1
297.678
Jurs Pnsa 2
-177.39
Jurs Pnsa 3
-15.4182
Jurs Ppsa 1
47.0976
Jurs Ppsa 3
2.63031
Jurs Wnsa 1
102.632
Jurs Wnsa 2
-61.1596
Jurs Wnsa 3
-5.31581
Jurs Wpsa 1
16.2381
Jurs Wpsa 3
0.90686
Num Pi Bonds
0
Tcm Name En
BAI JIE ZI
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
1.温化寒痰药(8-8)
Admet Psa 2 D
11.323
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
1
Es Count Ds N
1
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.692
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
2.917
Admet Ext Ppb
-1.58858
Drug Likeness
0.492
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
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
9
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
2.56737
Shadow Xyfrac
0.64823
Shadow Xzfrac
0.82038
Shadow Yzfrac
0.7623
Strain Energy
18.27
Es Count Ss Ch2
2
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
163.046
Molecular Sasa
349.29
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.4668
Shadow Ylength
6.18671
Shadow Zlength
3.6
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cold-phlegm resolving and warming medicinal
Admet Bbb Level
1
Isomeric Smiles
C1=CC=C(C=C1)CCN=C=S
Molecular Savol
321.582
Molecule Weight
163.26
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.54957
Admet Solubility
-3.113
Canonical Smiles
C1=CC=C(C=C1)CCN=C=S
Herb Alias Names
2-Phenylethyl isothiocyanatePhenethyl isothiocyanate2257-09-2Phenylethyl isothiocyanate(2-Isothiocyanatoethyl)benzene2-isothiocyanatoethylbenzeneBenzene, (2-isothiocyanatoethyl)-PEITCPhenylaethylsenfoelISOTHIOCYANIC ACID, PHENETHYL ESTER
Minimized Energy
0.08
Molecular Volume
127.59
Molecular Weight
163.24 g/mol
Num Macro Chains
0
Molecular Formula
C9H9NS
Molecular Formula
C9H9NS
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
87.8063
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.903
Admet Ext Hepatotoxic
-5.31817
Admet Unknown Alog P98
0
Molecular Surface Area
179.35
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
44.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.251
Admet Ext Ppb Applicability#Md
8.7465
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.13697
Admet Ext Ppb Applicability#Mdpvalue
0.999003
Molecular Fractional Polar Surface Area
0.247
Admet Ext Hepatotoxic Applicability#Md
8.59502
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.725372
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.660514