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Herb: 2Ingredient: 1Target: 8Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35812
- Core Entity Id
- 42994
- Source Entity Count
- 1
- Preferred Name
- Tropeolin
- Name En
- Pubchem Id
- 18170
- Smiles Canonical
- C1=CC=C(C=C1)CSC#N
- Molecular Formula
- C8H7NS
- Molecular Weight
- 149.2180
- Inchikey
- ABNDFSOIUFLJAH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2
- Isomeric Smiles
- C1=CC=C(C=C1)CSC#N
- Cas Id
- 3012-37-1
- Ob Score
- 55.8316
- Mol Logp
- 2.4009
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6030
- Polar Surface Area
- 49.0900
- Molecular Volume
- 113.5300
- Alogp
- 2.3110
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tropeolin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tropeolin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tropeolin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tropeolin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tropeolin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(benzylsulfanyl)carbonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
(benzylsulfanyl)carbonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
13929_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
3012-37-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
3012-37-1
Role
alias
Source
HERB_v2
Preferred
No
Name
3012-37-1
Role
alias
Source
TCMBank
Preferred
No
Name
4-06-00-02680 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-08887
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-087/40225997
Role
alias
Source
TCMBank
Preferred
No
Name
B32009_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1859726
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl rhodanide
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl thiocyanate
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzyl-thiocyanate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzyl-thiocyanate
Role
alias
Source
TCMBank
Preferred
No
Name
Benzylrhodonid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzylrhodonid
Role
alias
Source
TCMBank
Preferred
No
Name
Benzylrhodonid
Role
alias
Source
HERB_v2
Preferred
No
Name
C02660
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3085
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16017
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 221-144-2
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 130266
Role
alias
Source
TCMBank
Preferred
No
Name
NSC1729
Role
alias
Source
TCMBank
Preferred
No
Name
STK331791
Role
alias
Source
TCMBank
Preferred
No
Name
Solvat 14
Role
alias
Source
HERB_v2
Preferred
No
Name
Solvat 14
Role
alias
Source
TCMBank
Preferred
No
Name
Solvat 14
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thiocyanic acid, benzyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Thiocyanic acid, benzyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Thiocyanic acid, benzyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thiocyanic acid, phenylmethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thiocyanic acid, phenylmethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Thiocyanic acid, phenylmethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Toluene, alpha-thiocyanato-
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: NCS1R
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01529490
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Thiocyanatotoluene
Role
alias
Source
TCMBank
Preferred
No
Name
phenylmethyl thiocyanate
Role
alias
Source
TCMBank
Preferred
No
Name
thiocyanatomethylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
旱莲花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAN LIAN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Nasturtium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(benzylsulfanyl)carbonitrile13929_FLUKA3012-37-14-06-00-02680 (Beilstein Handbook Reference)AI3-08887AJ-087/40225997B32009_ALDRICHBRN 1859726Benzyl rhodanideBenzyl thiocyanateBenzyl-thiocyanateBenzylrhodonidC02660CCRIS 3085CHEBI:16017EINECS 221-144-2InChI=1/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6HNSC 130266NSC1729STK331791Solvat 14Thiocyanic acid, benzyl esterThiocyanic acid, phenylmethyl esterToluene, alpha-thiocyanato-WLN: NCS1RZINC01529490alpha-Thiocyanatotoluenephenylmethyl thiocyanatethiocyanatomethylbenzene旱莲花HAN LIAN HUACommon Nasturtium
Cross References
Trusted external identifiers retained for this final record.
Cas
3012-37-1
Herb
HBIN017885HBIN047255
Npass
NPC52330
Tcmid
2298
Tcmsp
MOL003923
Sym Map
SMIT05924
Tcm Id
2174621747
Pub Chem
18170
Tcmbank
TCMBANKIN058360TCMBANKIN054795
Etcm Ingredient
TropeolinBenzyl thiocyanate
Itcmdb Generated
ITX-INGREDIENT-EE6C7489A9DCITX-INGREDIENT-75DE88641ADCITX-INGREDIENT-D828414A99BD
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.44643
Jx
2.4657
Jy
2.51564
Bic
0.62618
Cic
0.87548
Phi
2.84636
Sic
0.73645
Log D
2.311
Sc 0
10
Sc 1
10
Sc 2
11
Type
Other ingredients
Alog P
2.311
Chi 0
7.2342
Chi 1
4.93185
Chi 2
3.64626
In Ch I
InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2
Mol Wt
149.218
Pmi X
15.1204
Cas Id
3012-37-1
Energy
17.1
Sc 3 C
1
Sc 3 P
12
Smiles
C1=CC=C(C=C1)CSC#N
Zagreb
42
Chi 3 C
0.20412
Chi 3 P
2.69067
Chi V 0
6.26581
Chi V 1
3.96624
Chi V 2
2.62548
Kappa 1
8.1
Kappa 2
4.76033
Kappa 3
3.11111
Mol Log P
2.400880000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
44.301
Chi 3 Ch
0
Dipole X
-2.22344
Dipole Y
-2.46403
Dipole Z
0.00036
Iac Mean
1.51972
In Ch Ikey
ABNDFSOIUFLJAH-UHFFFAOYSA-N
Is Chiral
0
Ob Score
55.8315955.831590555.832
Suppress
0
Tcm Name
旱莲花
Admet Bbb
0.228
Chi V 3 C
0.11785
Chi V 3 P
1.75298
Es Sum D O
0
Es Sum T N
8.24
E Adj Equ
76.0167
E Adj Mag
98.1075
Hba Count
0
Hbd Count
0
Iac Total
25.8354
Jurs Rasa
1
Jurs Rncg
0.32693
Jurs Rncs
18.9491
Jurs Rpcg
0.80239
Jurs Rpcs
22.6745
Jurs Rpsa
0
Jurs Sasa
316.531
Jurs Tasa
316.531
Jurs Tpsa
0
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
45.4481
Shadow Xz
32.8737
Shadow Yz
16.7668
Shadow Nu
3.1612
Tcm Name2
HAN LIAN HUA
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/861.mol2
Reference
6, 661
Chi V 3 Ch
0
Dipole Mag
3.31889
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
2.032
Kappa 1 Am
7.17037
Kappa 2 Am
3.96961
Kappa 3 Am
2.46928
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
1
Es Sum Aa Ch
9.967
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.202
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
-201.082
Jurs Dpsa 3
26.805
Jurs Fnsa 1
0.81763
Jurs Fnsa 2
-0.46288
Jurs Fnsa 3
-0.06974
Jurs Fpsa 1
0.18236
Jurs Fpsa 2
0.03027
Jurs Fpsa 3
0.01494
Jurs Pnsa 1
258.807
Jurs Pnsa 2
-146.513
Jurs Pnsa 3
-22.0745
Jurs Ppsa 1
57.7248
Jurs Ppsa 3
4.73051
Jurs Wnsa 1
81.9204
Jurs Wnsa 2
-46.3761
Jurs Wnsa 3
-6.98727
Jurs Wpsa 1
18.2717
Jurs Wpsa 3
1.49735
Num Pi Bonds
0
Tcm Name En
Common Nasturtium
Admet Psa 2 D
22.935
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
1
Es Sum Ss Ch2
0.789
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
2.411
Admet Ext Ppb
-3.17974
Drug Likeness
0.603
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
7
Num Ring Bonds
6
Organic Count
10
Rad Of Gyration
2.34518
Shadow Xyfrac
0.65365
Shadow Xzfrac
0.8024
Shadow Yzfrac
0.7623
Strain Energy
17.16
Es Count Ss Ch2
1
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
149.03
Molecular Sasa
326.191
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.3803
Shadow Ylength
6.10964
Shadow Zlength
3.6
Admet Bbb Level
1
Isomeric Smiles
C1=CC=C(C=C1)CSC#N
Molecular Savol
296.613
Molecule Weight
149.23
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.19917
Admet Solubility
-2.605
Canonical Smiles
C1=CC=C(C=C1)CSC#N
Herb Alias Names
Benzyl thiocyanate3012-37-1Thiocyanic acid, phenylmethyl esterBENZYLTHIOCYANATESolvat 14BenzylrhodonidBenzyl-thiocyanate(benzylsulfanyl)carbonitrileThiocyanic acid, benzyl ester
Minimized Energy
-0.06
Molecular Weight
149.030
Molecular Volume
113.53
Molecular Weight
149.21 g/mol
Num Macro Chains
0
Molecular Formula
C8H7NS
Molecular Formula
C8H7NS
Molecular Formula
C8H7NS
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
10
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
85.6445
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.593
Admet Ext Hepatotoxic
-4.46751
Admet Unknown Alog P98
0
Molecular Surface Area
164.25
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
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
49.09
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.262
Admet Ext Ppb Applicability#Md
7.52945
Fda Maximum Daily Dose (Fdamdd)
0.095
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.27129
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.298
Admet Ext Hepatotoxic Applicability#Md
6.99441
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.676072
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.995665
Quantitative Estimate Of Drug Likeness（Qed）
0.603