Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Meta-analysis: 1Reference: 1Target: 12Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26886
- Core Entity Id
- 33076
- Source Entity Count
- 1
- Preferred Name
- Mustard oil
- Name En
- Pubchem Id
- 5971
- Smiles Canonical
- C=CCN=C=S
- Molecular Formula
- C4H5NS
- Molecular Weight
- 99.1580
- Inchikey
- ZOJBYZNEUISWFT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
- Isomeric Smiles
- C=CCN=C=S
- Cas Id
- 58391-87-0
- Ob Score
- 81.7970
- Mol Logp
- 1.2752
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.2880
- Polar Surface Area
- 44.4500
- Molecular Volume
- 76.1400
- Alogp
- 1.6290
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mustard Oil
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mustard oil
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mustard oil
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-isothiocyanatoprop-1-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-isothiocyanatoprop-1-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
57-06-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
57-06-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AITC
Role
alias
Source
itcmdb_public
Preferred
No
Name
AITC
Role
alias
Source
HERB_v2
Preferred
No
Name
ALLYL ISOTHIOCYANATE
Role
alias
Source
HERB_v2
Preferred
No
Name
ALLYLISOTHIOCYANATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Allylsenevol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Allylsenevol
Role
alias
Source
HERB_v2
Preferred
No
Name
Allylsenfoel
Role
alias
Source
itcmdb_public
Preferred
No
Name
Allylsenfoel
Role
alias
Source
HERB_v2
Preferred
No
Name
Allylsevenolum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Allylsevenolum
Role
alias
Source
HERB_v2
Preferred
No
Name
Oleum sinapis
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oleum sinapis
Role
alias
Source
HERB_v2
Preferred
No
Name
Redskin
Role
alias
Source
HERB_v2
Preferred
No
Name
Redskin
Role
alias
Source
itcmdb_public
Preferred
No
Name
播娘蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BO NIANG HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Flixweed Tansymustard Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Allyl Isothiocyanate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Allyl isothiocyanate
Role
preferred
Source
ETCM_v2
Preferred
Yes
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
Name
(T)ALLYL ISOTHIOCYANATE
Role
alias
Source
TCMBank
Preferred
No
Name
06019_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
1-Propene, 3-isothiocyanato-
Role
alias
Source
TCMBank
Preferred
No
Name
1058737-73-7
Role
alias
Source
TCMBank
Preferred
No
Name
107231-30-1
Role
alias
Source
TCMBank
Preferred
No
Name
1957/6/7
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenyl isothiocyanate
Role
alias
Source
TCMBank
Preferred
No
Name
3-Isothiocyanato-1-propene
Role
alias
Source
TCMBank
Preferred
No
Name
3-isothiocyanatopropene
Role
alias
Source
TCMBank
Preferred
No
Name
3-isothiocyanatopropene, 2-propenyl isothiocyanate, mustard oil, allyl isorhodanide, allyl mustard oil, synthetic mustard oil, allylsenevol, redskin, volatile oil of mustard
Role
alias
Source
TCMBank
Preferred
No
Name
36682_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
377430_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
3ZT10W4376
Role
alias
Source
TCMBank
Preferred
No
Name
4-04-00-01081 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
50888-64-7
Role
alias
Source
TCMBank
Preferred
No
Name
50978-48-8
Role
alias
Source
TCMBank
Preferred
No
Name
5832AE
Role
alias
Source
TCMBank
Preferred
No
Name
58391-87-0
Role
alias
Source
TCMBank
Preferred
No
Name
8007-40-7
Role
alias
Source
TCMBank
Preferred
No
Name
AB01563144_01
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1LIX
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q2A9Q
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q2ABE
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-15283
Role
alias
Source
TCMBank
Preferred
No
Name
AITK
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000119301
Role
alias
Source
TCMBank
Preferred
No
Name
AN-23573
Role
alias
Source
TCMBank
Preferred
No
Name
ATC
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl isosulfocyanate
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl isosulphocyanate
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl isothiocyanate (USP)
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl isothiocyanate (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl isothiocyanate [USAN:USP]
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl isothiocyanate [USAN]
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl isothiocyanate, 97%
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl isothiocyanate, >=95%, FCC
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl isothiocyanate, PESTANAL(R), analytical standard, stabilized
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl isothiocyanate, contains BHT as stabilizer, 95%
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl isothiocyanate, inhibited
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl isothiocyanate, non-perfume grade
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl isothiocyanate, purum, >=98% (GC)
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl isothiocyanate, stabilized
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl isothiocyanate, stabilized [UN1545] [Poison]
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl mustard oil
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl sevenolum
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl thioisocyanate
Role
alias
Source
TCMBank
Preferred
No
Name
Allylisothiokyanat
Role
alias
Source
TCMBank
Preferred
No
Name
Allylisothiokyanat [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
Allylsenfoel [German]
Role
alias
Source
TCMBank
Preferred
No
Name
Allyspol
Role
alias
Source
TCMBank
Preferred
No
Name
Allyspol 75EC
Role
alias
Source
TCMBank
Preferred
No
Name
Artificial mustard oil
Role
alias
Source
TCMBank
Preferred
No
Name
Artificial oil of mustard
Role
alias
Source
TCMBank
Preferred
No
Name
BBL027483
Role
alias
Source
TCMBank
Preferred
No
Name
BB_SC-6433
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50203072
Role
alias
Source
TCMBank
Preferred
No
Name
BN34FX42G3
Role
alias
Source
TCMBank
Preferred
No
Name
BP-12926
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0773748
Role
alias
Source
TCMBank
Preferred
No
Name
Brassica seed oil
Role
alias
Source
TCMBank
Preferred
No
Name
C19317
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-57-06-7
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-213613
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 20
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:73224
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL233248
Role
alias
Source
TCMBank
Preferred
No
Name
CTK1G9557
Role
alias
Source
TCMBank
Preferred
No
Name
Carbospol
Role
alias
Source
TCMBank
Preferred
No
Name
Caswell No. 027
Role
alias
Source
TCMBank
Preferred
No
Name
D02818
Role
alias
Source
TCMBank
Preferred
No
Name
D0BQ8Y
Role
alias
Source
TCMBank
Preferred
No
Name
DB-022435
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_47
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_20047
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_75336
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID3020047
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 200-309-2
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 232-358-0
Role
alias
Source
TCMBank
Preferred
No
Name
EPA Pesticide Chemical Code 004901
Role
alias
Source
TCMBank
Preferred
No
Name
Essential oils, mustard
Role
alias
Source
TCMBank
Preferred
No
Name
F9995-1653
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2034
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2760
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2761
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA Number 2034
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0622004
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0622027
Role
alias
Source
TCMBank
Preferred
No
Name
Fats and Glyceridic oils, mustard
Role
alias
Source
TCMBank
Preferred
No
Name
GTPL2420
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3264D06
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 617
Role
alias
Source
TCMBank
Preferred
No
Name
I0185
Role
alias
Source
TCMBank
Preferred
No
Name
I09-0185
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C4H5NS/c1-2-3-5-4-6/h2H,1,3H
Role
alias
Source
TCMBank
Preferred
No
Name
Isothiocyanate d'allyle
Role
alias
Source
TCMBank
Preferred
No
Name
Isothiocyanate d'allyle [French]
Role
alias
Source
TCMBank
Preferred
No
Name
Isothiocyanato-1-propene
Role
alias
Source
TCMBank
Preferred
No
Name
Isothiocyanic acid allyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Isothiocyansaeureallylester
Role
alias
Source
TCMBank
Preferred
No
Name
J-512735
Role
alias
Source
TCMBank
Preferred
No
Name
KB-47208
Role
alias
Source
TCMBank
Preferred
No
Name
LS-1387
Role
alias
Source
TCMBank
Preferred
No
Name
LS-3207
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-3404572895
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00004822
Role
alias
Source
TCMBank
Preferred
No
Name
MUSTARD OIL
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-769-093
Role
alias
Source
TCMBank
Preferred
No
Name
Mustard Oil (Synthetic)
Role
alias
Source
TCMBank
Preferred
No
Name
Mustard essential oils
Role
alias
Source
TCMBank
Preferred
No
Name
Mustard oil (VAN)
Role
alias
Source
TCMBank
Preferred
No
Name
Mustard oil, volatile
Role
alias
Source
TCMBank
Preferred
No
Name
Mustard oil, volatile, synthetic
Role
alias
Source
TCMBank
Preferred
No
Name
Mustard, brown (Brassica spp.)
Role
alias
Source
TCMBank
Preferred
No
Name
Mustard, yellow (Brassica spp.)
Role
alias
Source
TCMBank
Preferred
No
Name
Mustardseed Oil
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091743-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091743-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00256536-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00259798-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI-C50464
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 5572
Role
alias
Source
TCMBank
Preferred
No
Name
NSC760137
Role
alias
Source
TCMBank
Preferred
No
Name
Oil Of mustard
Role
alias
Source
TCMBank
Preferred
No
Name
Oil of mustard BPC 1949
Role
alias
Source
TCMBank
Preferred
No
Name
Oil of mustard, artificial
Role
alias
Source
TCMBank
Preferred
No
Name
Oil of mustard, expressed
Role
alias
Source
TCMBank
Preferred
No
Name
Oils, brassica alba
Role
alias
Source
TCMBank
Preferred
No
Name
Oils, brassica nigra
Role
alias
Source
TCMBank
Preferred
No
Name
Oils, essential, mustard
Role
alias
Source
TCMBank
Preferred
No
Name
Oils, glyceridic, mustard
Role
alias
Source
TCMBank
Preferred
No
Name
Oils, mustard
Role
alias
Source
TCMBank
Preferred
No
Name
Pharmakon1600-01506103
Role
alias
Source
TCMBank
Preferred
No
Name
Potassium allyl isothiocyanate
Role
alias
Source
TCMBank
Preferred
No
Name
Potassium, (1-isothiocyanato-2-propenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Propene, 3-isothiocyanato-
Role
alias
Source
TCMBank
Preferred
No
Name
Propenyl isothiocyanate
Role
alias
Source
TCMBank
Preferred
No
Name
RL04154
Role
alias
Source
TCMBank
Preferred
No
Name
SBB060631
Role
alias
Source
TCMBank
Preferred
No
Name
ST51046777
Role
alias
Source
TCMBank
Preferred
No
Name
Senf oel
Role
alias
Source
TCMBank
Preferred
No
Name
Senf oel [German]
Role
alias
Source
TCMBank
Preferred
No
Name
Synthetic mustard oil
Role
alias
Source
TCMBank
Preferred
No
Name
TR-019960
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_111165
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_202249
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_302890
Role
alias
Source
TCMBank
Preferred
No
Name
UN1545
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-3ZT10W4376
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-BN34FX42G3
Role
alias
Source
TCMBank
Preferred
No
Name
Volatile mustard oil
Role
alias
Source
TCMBank
Preferred
No
Name
Volatile oil of mustard
Role
alias
Source
TCMBank
Preferred
No
Name
W203408_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: SCN2U1
Role
alias
Source
TCMBank
Preferred
No
Name
Y-9048
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01687017
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1687017
Role
alias
Source
TCMBank
Preferred
No
Name
ZOJBYZNEUISWFT-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
allyl isorhodanide
Role
alias
Source
TCMBank
Preferred
No
Name
allyl thiocarbonimide
Role
alias
Source
TCMBank
Preferred
No
Name
allylimino-thioxo-methane
Role
alias
Source
TCMBank
Preferred
No
Name
allylisothiocyanate
Role
alias
Source
TCMBank
Preferred
No
Name
ol eum sinapis volatile
Role
alias
Source
TCMBank
Preferred
No
Name
prop-2-enisothiocyanate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-isothiocyanatoprop-1-ene57-06-7AITCALLYL ISOTHIOCYANATEALLYLISOTHIOCYANATEAllylsenevolAllylsenfoelAllylsevenolumOleum sinapisRedskin播娘蒿BO NIANG HAOFlixweed Tansymustard Seed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(T)ALLYL ISOTHIOCYANATE06019_FLUKA1-Propene, 3-isothiocyanato-1058737-73-7107231-30-11957/6/72-Propenyl isothiocyanate3-Isothiocyanato-1-propene3-isothiocyanatopropene3-isothiocyanatopropene, 2-propenyl isothiocyanate, mustard oil, allyl isorhodanide, allyl mustard oil, synthetic mustard oil, allylsenevol, redskin, volatile oil of mustard36682_RIEDEL377430_ALDRICH3ZT10W43764-04-00-01081 (Beilstein Handbook Reference)50888-64-750978-48-85832AE58391-87-08007-40-7AB01563144_01AC1L1LIXAC1Q2A9QAC1Q2ABEAI3-15283AITKAKOS000119301AN-23573ATCAllyl isosulfocyanateAllyl isosulphocyanateAllyl isothiocyanate (USP)Allyl isothiocyanate (natural)Allyl isothiocyanate [USAN:USP]Allyl isothiocyanate [USAN]Allyl isothiocyanate, 97%Allyl isothiocyanate, >=95%, FCCAllyl isothiocyanate, PESTANAL(R), analytical standard, stabilizedAllyl isothiocyanate, contains BHT as stabilizer, 95%Allyl isothiocyanate, inhibitedAllyl isothiocyanate, non-perfume gradeAllyl isothiocyanate, purum, >=98% (GC)Allyl isothiocyanate, stabilizedAllyl isothiocyanate, stabilized [UN1545] [Poison]Allyl mustard oilAllyl sevenolumAllyl thioisocyanateAllylisothiokyanatAllylisothiokyanat [Czech]Allylsenfoel [German]AllyspolAllyspol 75ECArtificial mustard oilArtificial oil of mustardBBL027483BB_SC-6433BDBM50203072BN34FX42G3BP-12926BRN 0773748Brassica seed oilC19317CAS-57-06-7CCG-213613CCRIS 20CHEBI:73224CHEMBL233248CTK1G9557CarbospolCaswell No. 027D02818D0BQ8YDB-022435DSSTox_CID_47DSSTox_GSID_20047DSSTox_RID_75336DTXSID3020047EINECS 200-309-2EINECS 232-358-0EPA Pesticide Chemical Code 004901Essential oils, mustardF9995-1653FEMA No. 2034FEMA No. 2760FEMA No. 2761FEMA Number 2034FT-0622004FT-0622027Fats and Glyceridic oils, mustardGTPL2420HMS3264D06HSDB 617I0185I09-0185InChI=1/C4H5NS/c1-2-3-5-4-6/h2H,1,3HIsothiocyanate d'allyleIsothiocyanate d'allyle [French]Isothiocyanato-1-propeneIsothiocyanic acid allyl esterIsothiocyansaeureallylesterJ-512735KB-47208LS-1387LS-3207MCULE-3404572895MFCD00004822MolPort-001-769-093Mustard Oil (Synthetic)Mustard essential oilsMustard oil (VAN)Mustard oil, volatileMustard oil, volatile, syntheticMustard, brown (Brassica spp.)Mustard, yellow (Brassica spp.)Mustardseed OilNCGC00091743-01NCGC00091743-02NCGC00256536-01NCGC00259798-01NCI-C50464NSC 5572NSC760137Oil Of mustardOil of mustard BPC 1949Oil of mustard, artificialOil of mustard, expressedOils, brassica albaOils, brassica nigraOils, essential, mustardOils, glyceridic, mustardOils, mustardPharmakon1600-01506103Potassium allyl isothiocyanatePotassium, (1-isothiocyanato-2-propenyl)-Propene, 3-isothiocyanato-Propenyl isothiocyanateRL04154SBB060631ST51046777Senf oelSenf oel [German]Synthetic mustard oilTR-019960Tox21_111165Tox21_202249Tox21_302890UN1545UNII-3ZT10W4376UNII-BN34FX42G3Volatile mustard oilVolatile oil of mustardW203408_ALDRICHWLN: SCN2U1Y-9048ZINC01687017ZINC1687017ZOJBYZNEUISWFT-UHFFFAOYSA-Nallyl isorhodanideallyl thiocarbonimideallylimino-thioxo-methaneol eum sinapis volatileprop-2-enisothiocyanate
Cross References
Trusted external identifiers retained for this final record.
Cas
57-06-758391-87-0
Hit
C0880
Herb
HBIN036036HBIN015253
Npass
NPC144939
Tcmid
23209949
Tcmsp
MOL003929
Sym Map
SMIT00194SMIT14246
Tcm Id
1222324931222412225122261222712228142241438014381162841745417455174561745717458174591746019467194681946919470194712138121382213832138421385
Pub Chem
5971
Tcmbank
TCMBANKIN052709TCMBANKIN005940TCMBANKIN058046
Etcm Ingredient
Allyl isothiocyanate
Itcmdb Generated
ITX-INGREDIENT-77C7EE874FABITX-INGREDIENT-1CA0D99CE875ITX-INGREDIENT-81E4733C87C4
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.58496
Jx
2.92545
Jy
3.08629
Bic
0.86165
Cic
-0.00001
Phi
4.19193
Sic
1
Log D
1.526
Sc 0
6
Sc 1
5
Sc 2
4
Type
Other ingredients
Alog P
1.629
Chi 0
4.82842
Chi 1
2.91421
Chi 2
1.7071
In Ch I
InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
Mol Wt
99.15799999999999
Pmi X
2.31352
Cas Id
58391-87-0
Energy
1.36
Sc 3 C
0
Sc 3 P
3
Smiles
C([H])([H])=C([H])C([H])([H])N=C=S
Zagreb
18
37 Flag
37
Chi 3 C
0
Chi 3 P
0.9571
Chi V 0
4.16352
Chi V 1
1.9687
Chi V 2
0.90322
C Count
4
Kappa 1
6
Kappa 2
5
Kappa 3
5.33333
Mol Log P
1.2752
N Count
1
O Count
0
P Count
0
Sc 3 Ch
0
S Count
1
Version
v1,v2
Alog P Mr
30.491
Chi 3 Ch
0
Dipole X
1.077
Dipole Y
-0.51801
Dipole Z
0.00037
Iac Mean
1.67673
In Ch Ikey
ZOJBYZNEUISWFT-UHFFFAOYSA-N
Is Chiral
0
Ob Score
81.79781.79749427
Suppress
0
Tcm Name
播娘蒿
Admet Bbb
0.17
Chi V 3 C
0
Chi V 3 P
0.41403
Es Sum D O
0
Es Sum T N
0
E Adj Equ
22.6095
E Adj Mag
24
Hba Count
1
Hbd Count
0
Iac Total
18.4441
Jurs Rasa
0.92213
Jurs Rncg
0.5632
Jurs Rncs
11.0865
Jurs Rpcg
0.53305
Jurs Rpcs
16.3508
Jurs Rpsa
0.07786
Jurs Sasa
252.815
Jurs Tasa
233.131
Jurs Tpsa
19.6846
Num Atoms
6
Num Bonds
5
Num Rings
0
Shadow Xy
29.9783
Shadow Xz
27.8472
Shadow Yz
10.6415
Shadow Nu
2.68877
Tcm Name2
BO NIANG HAO
V Adj Equ
30.6866
V Adj Mag
33.2193
Mol2 Path
/TCM_database/2003_3d_all/315.mol2
Reference
6, 660
Chi V 3 Ch
0
Dipole Mag
1.1951
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
2.205
Es Sum Ds N
3.537
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.54
Kappa 2 Am
4.53999
Kappa 3 Am
4.9337
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
3.418
Es Sum Dds N
0
Es Sum Ds Ch
1.665
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
-149.442
Jurs Dpsa 3
17.2552
Jurs Fnsa 1
0.79555
Jurs Fnsa 2
-0.32249
Jurs Fnsa 3
-0.05523
Jurs Fpsa 1
0.20444
Jurs Fpsa 2
0.02574
Jurs Fpsa 3
0.01302
Jurs Pnsa 1
201.129
Jurs Pnsa 2
-81.5301
Jurs Pnsa 3
-13.9612
Jurs Ppsa 1
51.6866
Jurs Ppsa 3
3.294
Jurs Wnsa 1
50.8485
Jurs Wnsa 2
-20.6121
Jurs Wnsa 3
-3.52962
Jurs Wpsa 1
13.0672
Jurs Wpsa 3
0.83277
Num Pi Bonds
0
Tcm Name En
Flixweed Tansymustard Seed
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
0.586
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
1.629
Admet Ext Ppb
-3.91775
Drug Likeness
0.288
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
1
Es Count Dds N
0
Es Count Ds Ch
1
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
5
Num Ring Bonds
0
Organic Count
6
Rad Of Gyration
2.25351
Shadow Xyfrac
0.73191
Shadow Xzfrac
0.79914
Shadow Yzfrac
0.69856
Strain Energy
1.46
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
99.0143
Molecular Sasa
262.739
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.67957
Shadow Ylength
4.23149
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
C=CCN=C=S
Molecular Savol
246.034
Molecule Weight
99.17
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.29983
Admet Solubility
-1.528
Canonical Smiles
C=CCN=C=S
Herb Alias Names
ALLYL ISOTHIOCYANATE57-06-73-isothiocyanatoprop-1-eneAITCRedskinALLYLISOTHIOCYANATEAllylsenevolAllylsenfoelOleum sinapisAllylsevenolum
Minimized Energy
-0.1
Molecular Weight
99.010
Molecular Volume
76.14
Molecular Weight
99.1542
Molecule Formula
C4H5NS
Num Macro Chains
0
Molecular Formula
C4H5NS
Molecular Formula
C4H5NS
Molecular Formula
C4H5NS
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
6
Num Explicit Bonds
5
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
2
Molecular Polar Sasa
87.8063
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.969
Admet Ext Hepatotoxic
-3.27527
Admet Unknown Alog P98
0
Molecular Surface Area
121.07
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
44.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.334
Admet Ext Ppb Applicability#Md
8.68597
Fda Maximum Daily Dose (Fdamdd)
0.281
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.3074
Admet Ext Ppb Applicability#Mdpvalue
0.999265
Molecular Fractional Polar Surface Area
0.367
Admet Ext Hepatotoxic Applicability#Md
8.3004
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.012306
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.788843
Quantitative Estimate Of Drug Likeness（Qed）
0.288