Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Target: 12Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36189
- Core Entity Id
- 43416
- Source Entity Count
- 1
- Preferred Name
- Urogran
- Name En
- Benzyl isothiocyanate
- Pubchem Id
- 2346
- Smiles Canonical
- C1=CC=C(C=C1)CN=C=S
- Molecular Formula
- C8H7NS
- Molecular Weight
- 149.2180
- Inchikey
- MDKCFLQDBWCQCV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
- Isomeric Smiles
- C1=CC=C(C=C1)CN=C=S
- Cas Id
- Ob Score
- 81.6789
- Mol Logp
- 2.2894
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4640
- Polar Surface Area
- 44.4500
- Molecular Volume
- 124.1600
- Alogp
- 2.3580
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Benzyl Isothiocyanate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Benzyl isothiocyanate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Benzyl isothiocyanate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Benzyl isothiocyanate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Benzyl isothiocyanate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Urogran
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Urogran
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Urogran
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Urogran
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
播娘蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
芥菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BO NIANG HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
JIE ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Flixweed Tansymustard Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
India Mustard Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(Isothiocyanatomethyl)benzene
Role
alias
Source
HERB_v2
Preferred
No
Name
(Isothiocyanatomethyl)benzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Isothiocyanatomethyl)benzene, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
(isothiocyanatomethyl)-benzene
Role
alias
Source
TCMBank
Preferred
No
Name
1-(isothiocyanatomethyl)benzene
Role
alias
Source
TCMBank
Preferred
No
Name
13505_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
252492_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
4-12-00-02276 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
58019-05-9
Role
alias
Source
TCMBank
Preferred
No
Name
622-78-6
Role
alias
Source
TCMBank
Preferred
No
Name
622-78-6
Role
alias
Source
HERB_v2
Preferred
No
Name
622-78-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
871J6YOR8Q
Role
alias
Source
TCMBank
Preferred
No
Name
AB 2
Role
alias
Source
TCMBank
Preferred
No
Name
AB 2 (VAN)
Role
alias
Source
TCMBank
Preferred
No
Name
AB00053249_03
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1DH3
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q7EX9
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q7EYE
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-209n1k
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-02736
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS BBS-00004442
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS JY2090023
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000212138
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-34134
Role
alias
Source
TCMBank
Preferred
No
Name
AS04379
Role
alias
Source
TCMBank
Preferred
No
Name
BBL013129
Role
alias
Source
TCMBank
Preferred
No
Name
BB_SC-6549
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50240520
Role
alias
Source
TCMBank
Preferred
No
Name
BITC
Role
alias
Source
TCMBank
Preferred
No
Name
BITC, 17
Role
alias
Source
TCMBank
Preferred
No
Name
BP-12924
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0386135
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002526
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, (isothiocyanatomethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzene, (isothiocyanatomethyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, (isothiocyanatomethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzyl isothiocyanate, 98%
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl isothiocyanate, 98%, FG
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl isothiocyanate, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl mustard oil
Role
alias
Source
TCMBank
Preferred
No
Name
Benzylisothiocyanate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzylisothiocyanate
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzylsenfoel
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzylsenfoel
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzylsenfoel
Role
alias
Source
TCMBank
Preferred
No
Name
Benzylsenfoel [German]
Role
alias
Source
TCMBank
Preferred
No
Name
C03098
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-622-78-6
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-35868
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3145
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17484
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL55285
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-23924
Role
alias
Source
TCMBank
Preferred
No
Name
CTK1F0731
Role
alias
Source
TCMBank
Preferred
No
Name
DB-022613
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_155
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_20155
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_75407
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID0020155
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_006780
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 210-753-9
Role
alias
Source
TCMBank
Preferred
No
Name
F0001-1663
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA 4428
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0622167
Role
alias
Source
TCMBank
Preferred
No
Name
HMS1921P18
Role
alias
Source
TCMBank
Preferred
No
Name
I0224
Role
alias
Source
TCMBank
Preferred
No
Name
I09-2433
Role
alias
Source
TCMBank
Preferred
No
Name
Isothiocyanic Acid Benzyl Ester
Role
alias
Source
TCMBank
Preferred
No
Name
Isothiocyanic acid, benzyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Isothiocyanic acid, benzyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isothiocyanotaomethylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
J-650076
Role
alias
Source
TCMBank
Preferred
No
Name
KB-75435
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001724
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_002321
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004889
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_007457
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001746
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001358
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_002323
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000V2U
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00001PQO
Role
alias
Source
TCMBank
Preferred
No
Name
KSC250O3D
Role
alias
Source
TCMBank
Preferred
No
Name
LS-7216
Role
alias
Source
TCMBank
Preferred
No
Name
LS11773
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-5989558191
Role
alias
Source
TCMBank
Preferred
No
Name
MDKCFLQDBWCQCV-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00004819
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-147-097
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094982-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094982-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094982-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094982-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00258743-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_000455
Role
alias
Source
TCMBank
Preferred
No
Name
NCIMech_000859
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 118976
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-758206
Role
alias
Source
TCMBank
Preferred
No
Name
OTAVA-BB 1055640
Role
alias
Source
TCMBank
Preferred
No
Name
PMITC cpd
Role
alias
Source
TCMBank
Preferred
No
Name
Pharmakon1600-01503006
Role
alias
Source
TCMBank
Preferred
No
Name
PubChem14549
Role
alias
Source
TCMBank
Preferred
No
Name
QTL1_000013
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-033289
Role
alias
Source
TCMBank
Preferred
No
Name
SBB002731
Role
alias
Source
TCMBank
Preferred
No
Name
SBI-0052749.P002
Role
alias
Source
TCMBank
Preferred
No
Name
SC-13625
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL44145
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066697.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000863
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1503006
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002381
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002381-1
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002381-2
Role
alias
Source
TCMBank
Preferred
No
Name
ST50214559
Role
alias
Source
TCMBank
Preferred
No
Name
STK399787
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000684
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000852
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000793
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001059
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_001837
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001820
Role
alias
Source
TCMBank
Preferred
No
Name
TIMTEC-BB SBB002731
Role
alias
Source
TCMBank
Preferred
No
Name
TL8004089
Role
alias
Source
TCMBank
Preferred
No
Name
TR-033289
Role
alias
Source
TCMBank
Preferred
No
Name
Toluene, alpha -isothiocyanato-
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_201191
Role
alias
Source
TCMBank
Preferred
No
Name
Tromacaps
Role
alias
Source
HERB_v2
Preferred
No
Name
Tromacaps
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tromacaps
Role
alias
Source
TCMBank
Preferred
No
Name
Tromalyt
Role
alias
Source
HERB_v2
Preferred
No
Name
Tromalyt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tromalyt
Role
alias
Source
TCMBank
Preferred
No
Name
Tromalyt active substance
Role
alias
Source
TCMBank
Preferred
No
Name
Tromocaps
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-871J6YOR8Q
Role
alias
Source
TCMBank
Preferred
No
Name
Urogran
Role
alias
Source
HERB_v2
Preferred
No
Name
Urogran
Role
alias
Source
TCMBank
Preferred
No
Name
Urogran
Role
alias
Source
itcmdb_public
Preferred
No
Name
W510548_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: SCN1R
Role
alias
Source
TCMBank
Preferred
No
Name
ZERO/008132
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01529592
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1529592
Role
alias
Source
TCMBank
Preferred
No
Name
a-isothiocyanatotoluene
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Isothiocyanato-Toluene
Role
alias
Source
TCMBank
Preferred
No
Name
benzyl isothiocyanate
Role
alias
Source
TCMBank
Preferred
No
Name
phenylmethanisothiocyanate
Role
alias
Source
TCMBank
Preferred
No
Name
phenylmethyl isothiocyanate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Benzyl Isothiocyanate播娘蒿芥菜BO NIANG HAOJIE ZIFlixweed Tansymustard SeedIndia Mustard Seed(Isothiocyanatomethyl)benzene(Isothiocyanatomethyl)benzene, 9CI(isothiocyanatomethyl)-benzene1-(isothiocyanatomethyl)benzene13505_FLUKA252492_ALDRICH4-12-00-02276 (Beilstein Handbook Reference)58019-05-9622-78-6871J6YOR8QAB 2AB 2 (VAN)AB00053249_03AC1L1DH3AC1Q7EX9AC1Q7EYEACMC-209n1kAI3-02736AKOS BBS-00004442AKOS JY2090023AKOS000212138ANW-34134AS04379BBL013129BB_SC-6549BDBM50240520BITCBITC, 17BP-12924BRN 0386135BSPBio_002526Benzene, (isothiocyanatomethyl)-Benzyl isothiocyanate, 98%Benzyl isothiocyanate, 98%, FGBenzyl isothiocyanate, analytical standardBenzyl mustard oilBenzylisothiocyanateBenzylsenfoelBenzylsenfoel [German]C03098CAS-622-78-6CCG-35868CCRIS 3145CHEBI:17484CHEMBL55285CJ-23924CTK1F0731DB-022613DSSTox_CID_155DSSTox_GSID_20155DSSTox_RID_75407DTXSID0020155DivK1c_006780EINECS 210-753-9F0001-1663FEMA 4428FT-0622167HMS1921P18I0224I09-2433Isothiocyanic Acid Benzyl EsterIsothiocyanic acid, benzyl esterIsothiocyanotaomethylbenzeneJ-650076KB-75435KBio1_001724KBio2_002321KBio2_004889KBio2_007457KBio3_001746KBioGR_001358KBioSS_002323KS-00000V2UKS-00001PQOKSC250O3DLS-7216LS11773MCULE-5989558191MDKCFLQDBWCQCV-UHFFFAOYSA-NMFCD00004819MolPort-000-147-097NCGC00094982-01NCGC00094982-02NCGC00094982-03NCGC00094982-04NCGC00258743-01NCI60_000455NCIMech_000859NSC 118976NSC-758206OTAVA-BB 1055640PMITC cpdPharmakon1600-01503006PubChem14549QTL1_000013RTR-033289SBB002731SBI-0052749.P002SC-13625SCHEMBL44145SDCCGMLS-0066697.P001SPBio_000863SPECTRUM1503006SR-05000002381SR-05000002381-1SR-05000002381-2ST50214559STK399787SpecPlus_000684Spectrum2_000852Spectrum3_000793Spectrum4_001059Spectrum5_001837Spectrum_001820TIMTEC-BB SBB002731TL8004089TR-033289Toluene, alpha -isothiocyanato-Tox21_201191TromacapsTromalytTromalyt active substanceTromocapsUNII-871J6YOR8QW510548_ALDRICHWLN: SCN1RZERO/008132ZINC01529592ZINC1529592a-isothiocyanatotoluenealpha-Isothiocyanato-Toluenephenylmethanisothiocyanatephenylmethyl isothiocyanate
Cross References
Trusted external identifiers retained for this final record.
Cas
622-78-6
Herb
HBIN017873HBIN047591
Npass
NPC299134
Tcmid
229425190
Tcmsp
MOL003930
Sym Map
SMIT05930SMIT14454SMIT18799
Tcm Id
101791018010181101821167012383123841238513892138931482614827155531713517784177851778617787177881899119624196251962621749244032440424405244062440724408
Pub Chem
2346
Tcmbank
TCMBANKIN040329TCMBANKIN055229TCMBANKIN058354
Etcm Ingredient
Benzyl isothio cyanateBenzyl isothiocyanate
Itcmdb Generated
ITX-INGREDIENT-2121979E145EITX-INGREDIENT-232ACECEFABEITX-INGREDIENT-6E9F7904CF14ITX-INGREDIENT-8DD00F32479FITX-INGREDIENT-E309FDDD40E4
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.84535
Jx
2.46374
Jy
2.51724
Bic
0.71133
Cic
0.61408
Phi
3.48423
Sic
0.82249
Log D
2.358
Sc 0
11
Sc 1
11
Sc 2
12
Type
Other ingredients
Alog P
2.358
Chi 0
7.94131
Chi 1
5.43185
Chi 2
3.99981
In Ch I
InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
Mol Wt
149.218
Pmi X
15.8037
Energy
13.33
Sc 3 C
1
Sc 3 P
13
Smiles
C1=CC=C(C=C1)CN=C=Sc1([H])c(C([H])([H])\N=C([H])\C([H])=S)c([H])c([H])c([H])c1[H]
Zagreb
46
Chi 3 C
0.20412
Chi 3 P
2.94067
Chi V 0
6.92051
Chi V 1
3.8791
Chi V 2
2.3836
Kappa 1
9.0909
Kappa 2
5.625
Kappa 3
3.78698
Mol Log P
2.289400000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
52.145
Chi 3 Ch
0
Dipole X
0.91833
Dipole Y
-1.24497
Dipole Z
-1e-05
Iac Mean
1.46899
In Ch Ikey
MDKCFLQDBWCQCV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
81.6789225181.67892381.679
Suppress
0
Tcm Name
播娘蒿芥菜
Admet Bbb
0.396
Chi V 3 C
0.11785
Chi V 3 P
1.40466
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
0.97817
Jurs Rncg
0.40985
Jurs Rncs
3.04786
Jurs Rpcg
0.55344
Jurs Rpcs
17.5109
Jurs Rpsa
0.02182
Jurs Sasa
340.757
Jurs Tasa
333.321
Jurs Tpsa
7.43641
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
49.1717
Shadow Xz
35.8211
Shadow Yz
16.9848
Shadow Nu
3.37916
Tcm Name2
BO NIANG HAOJIE ZI
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/858.mol2/TCM_database/2007_3d_all/02294.mol2
Reference
1, 6, 660, 661
Chi V 3 Ch
0
Dipole Mag
1.54702
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
4
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.0802
Kappa 2 Am
4.74326
Kappa 3 Am
3.04841
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
10.081
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.208
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.157
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
-164.926
Jurs Dpsa 3
22.2983
Jurs Fnsa 1
0.74199
Jurs Fnsa 2
-0.5205
Jurs Fnsa 3
-0.05538
Jurs Fpsa 1
0.258
Jurs Fpsa 2
0.02983
Jurs Fpsa 3
0.01006
Jurs Pnsa 1
252.842
Jurs Pnsa 2
-177.362
Jurs Pnsa 3
-18.8699
Jurs Ppsa 1
87.9155
Jurs Ppsa 3
3.42837
Jurs Wnsa 1
86.1576
Jurs Wnsa 2
-60.4373
Jurs Wnsa 3
-6.43007
Jurs Wpsa 1
29.9578
Jurs Wpsa 3
1.16824
Num Pi Bonds
0
Tcm Name En
Flixweed Tansymustard SeedIndia Mustard Seed
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
0
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
0.716
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
2.358
Admet Ext Ppb
-1.69829
Drug Likeness
0.464
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
2
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
2.46372
Shadow Xyfrac
0.65309
Shadow Xzfrac
0.81794
Shadow Yzfrac
0.7623
Strain Energy
14.41
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
163.046
Molecular Sasa
359.126
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.165
Shadow Ylength
6.1891
Shadow Zlength
3.6
Admet Bbb Level
1
Isomeric Smiles
C1=CC=C(C=C1)CN=C=S
Molecular Savol
329.413
Molecule Weight
149.23
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.00588
Admet Solubility
-2.625
Canonical Smiles
C1=CC=C(C=C1)CN=C=S
Herb Alias Names
622-78-6Benzylisothiocyanate(Isothiocyanatomethyl)benzeneBenzylsenfoelTromacapsTromalytUrogranIsothiocyanic acid, benzyl esterBenzene, (isothiocyanatomethyl)-
Minimized Energy
-1.08
Molecular Weight
149.030163.050
Molecular Volume
124.16
Molecular Weight
149.21 g/mol163.239
Molecule Formula
C8H7NS
Num Macro Chains
0
Molecular Formula
C8H7NSC9H9NS
Molecular Formula
C8H7NSC9H9NS
Molecular Formula
C8H7NS
Num Rotatable Bonds
2
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
-4.445
Admet Ext Hepatotoxic
-3.41992
Admet Unknown Alog P98
0
Molecular Surface Area
181.76
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
0.244
Admet Ext Ppb Applicability#Md
8.82223
Fda Maximum Daily Dose (Fdamdd)
0.1510.173
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.49544
Admet Ext Ppb Applicability#Mdpvalue
0.998558
Molecular Fractional Polar Surface Area
0.244
Admet Ext Hepatotoxic Applicability#Md
8.56782
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.588813
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.673437
Quantitative Estimate Of Drug Likeness（Qed）
0.4640.492