Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Target: 5Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29644
- Core Entity Id
- 36133
- Source Entity Count
- 1
- Preferred Name
- Wln: nc1r
- Name En
- Pubchem Id
- 8794
- Smiles Canonical
- C1=CC=C(C=C1)CC#N
- Molecular Formula
- C8H7N
- Molecular Weight
- 117.1510
- Inchikey
- SUSQOBVLVYHIEX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2
- Isomeric Smiles
- C1=CC=C(C=C1)CC#N
- Cas Id
- 140-29-4
- Ob Score
- 47.2200
- Mol Logp
- 1.7527
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Benzyl nitrile
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Benzyl nitrile
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phenylacetonitrile
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phenylacetonitrile
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phenylacetonitrile
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
WLN: NC1R
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Wln: Nc1R
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Wln: nc1r
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Wln: nc1r
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
benzyl cyanide;WLN: NC1R;
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(Cyanomethyl)benzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Cyanomethyl)benzene
Role
alias
Source
TCMBank
Preferred
No
Name
(Cyanomethyl)benzene
Role
alias
Source
HERB_v2
Preferred
No
Name
.alpha.-Cyanotoluene
Role
alias
Source
TCMBank
Preferred
No
Name
.alpha.-Tolunitrile
Role
alias
Source
TCMBank
Preferred
No
Name
.omega.-Cyanotoluene
Role
alias
Source
TCMBank
Preferred
No
Name
13300_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
140-29-4
Role
alias
Source
HERB_v2
Preferred
No
Name
140-29-4
Role
alias
Source
TCMBank
Preferred
No
Name
140-29-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
185728_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
2-Phenylacetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Phenylacetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
2-phenyl-acetonitrile
Role
alias
Source
TCMBank
Preferred
No
Name
2-phenylethanenitrile
Role
alias
Source
TCMBank
Preferred
No
Name
23G40PRP93
Role
alias
Source
TCMBank
Preferred
No
Name
56620-16-7
Role
alias
Source
TCMBank
Preferred
No
Name
A-TOLUNITRILE
Role
alias
Source
TCMBank
Preferred
No
Name
A807640
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1RPP
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q4S1D
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1C0PN
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-04975
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000118943
Role
alias
Source
TCMBank
Preferred
No
Name
AN-23174
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-20559
Role
alias
Source
TCMBank
Preferred
No
Name
AS01366
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic acid, phenyl-nitrile
Role
alias
Source
TCMBank
Preferred
No
Name
Acetonitrile, phenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
B19401_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
BENZYL CYANIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
BENZYL CYANIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzeneacetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzeneacetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzeneacetonitrile, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl cyanide, 98%
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl cyanide, >=99%
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl cyanide, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl nitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzyl nitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzylkyanid
Role
alias
Source
TCMBank
Preferred
No
Name
Benzylkyanid [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
Benzylnitrile
Role
alias
Source
TCMBank
Preferred
No
Name
BnCN
Role
alias
Source
TCMBank
Preferred
No
Name
C16074
Role
alias
Source
TCMBank
Preferred
No
Name
C8H7N
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-140-29-4
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 4698
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:25979
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL3560735
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-26987
Role
alias
Source
TCMBank
Preferred
No
Name
CTK0H5137
Role
alias
Source
TCMBank
Preferred
No
Name
Cyanophenylmethane
Role
alias
Source
TCMBank
Preferred
No
Name
DB-004016
Role
alias
Source
TCMBank
Preferred
No
Name
DEA Code 8735
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_1492
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_21492
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_76184
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID2021492
Role
alias
Source
TCMBank
Preferred
No
Name
EC 205-410-5
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 205-410-5
Role
alias
Source
TCMBank
Preferred
No
Name
F0001-0481
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0657342
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 2103
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H
Role
alias
Source
TCMBank
Preferred
No
Name
J-519675
Role
alias
Source
TCMBank
Preferred
No
Name
KB-47802
Role
alias
Source
TCMBank
Preferred
No
Name
KS-000000HS
Role
alias
Source
TCMBank
Preferred
No
Name
KSC175C3P
Role
alias
Source
TCMBank
Preferred
No
Name
LABOTEST-BB LT00891699
Role
alias
Source
TCMBank
Preferred
No
Name
LS-817
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-3500109780
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00001894
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-768-890
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090854-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090854-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00257771-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC118418
Role
alias
Source
TCMBank
Preferred
No
Name
NSC3407
Role
alias
Source
TCMBank
Preferred
No
Name
OTAVA-BB 1519434
Role
alias
Source
TCMBank
Preferred
No
Name
P0128
Role
alias
Source
TCMBank
Preferred
No
Name
Phenacetonitrile
Role
alias
Source
TCMBank
Preferred
No
Name
Phenyl acetyl nitrile
Role
alias
Source
TCMBank
Preferred
No
Name
Phenyl acetyl nitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenyl acetyl nitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenylacetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenylacetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenylacetonitrile
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylacetonitrile, liquid
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylacetonitrile, liquid [UN2470] [Poison]
Role
alias
Source
TCMBank
Preferred
No
Name
PubChem20468
Role
alias
Source
TCMBank
Preferred
No
Name
RP19286
Role
alias
Source
TCMBank
Preferred
No
Name
RTC-061401
Role
alias
Source
TCMBank
Preferred
No
Name
S01-0547
Role
alias
Source
TCMBank
Preferred
No
Name
SBB058386
Role
alias
Source
TCMBank
Preferred
No
Name
SC-26879
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL37831
Role
alias
Source
TCMBank
Preferred
No
Name
ST51017243
Role
alias
Source
TCMBank
Preferred
No
Name
SUSQOBVLVYHIEX-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0004632
Role
alias
Source
TCMBank
Preferred
No
Name
Toluene, .alpha.-cyano-
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_200217
Role
alias
Source
TCMBank
Preferred
No
Name
UN 2470
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-23G40PRP93
Role
alias
Source
TCMBank
Preferred
No
Name
USAF KF-21
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: NC1R
Role
alias
Source
TCMBank
Preferred
No
Name
Z57131036
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01666748
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1666748
Role
alias
Source
TCMBank
Preferred
No
Name
alpha -cyano-
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Cyanotoluene
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Cyanotoluene
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Tolunitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Tolunitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-phenylacetonitrile
Role
alias
Source
TCMBank
Preferred
No
Name
benzene-acetonitrile
Role
alias
Source
TCMBank
Preferred
No
Name
benzylcyanide
Role
alias
Source
TCMBank
Preferred
No
Name
c0647
Role
alias
Source
TCMBank
Preferred
No
Name
cyano(phenyl)methyl
Role
alias
Source
TCMBank
Preferred
No
Name
enzylcyanide
Role
alias
Source
TCMBank
Preferred
No
Name
laquo Omegaraquo -cyanotoluene
Role
alias
Source
TCMBank
Preferred
No
Name
phenylacetonitile
Role
alias
Source
TCMBank
Preferred
No
Name
phenylacteonitrile
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Benzyl nitrilePhenylacetonitrilebenzyl cyanide;WLN: NC1R;(Cyanomethyl)benzene.alpha.-Cyanotoluene.alpha.-Tolunitrile.omega.-Cyanotoluene13300_FLUKA140-29-4185728_ALDRICH2-Phenylacetonitrile2-phenyl-acetonitrile2-phenylethanenitrile23G40PRP9356620-16-7A-TOLUNITRILEA807640AC1L1RPPAC1Q4S1DACMC-1C0PNAI3-04975AKOS000118943AN-23174ANW-20559AS01366Acetic acid, phenyl-nitrileAcetonitrile, phenyl-B19401_ALDRICHBENZYL CYANIDEBenzeneacetonitrileBenzeneacetonitrile, 9CIBenzyl cyanide, 98%Benzyl cyanide, >=99%Benzyl cyanide, analytical standardBenzylkyanidBenzylkyanid [Czech]BenzylnitrileBnCNC16074C8H7NCAS-140-29-4CCRIS 4698CHEBI:25979CHEMBL3560735CJ-26987CTK0H5137CyanophenylmethaneDB-004016DEA Code 8735DSSTox_CID_1492DSSTox_GSID_21492DSSTox_RID_76184DTXSID2021492EC 205-410-5EINECS 205-410-5F0001-0481FT-0657342HSDB 2103InChI=1/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6HJ-519675KB-47802KS-000000HSKSC175C3PLABOTEST-BB LT00891699LS-817MCULE-3500109780MFCD00001894MolPort-001-768-890NCGC00090854-01NCGC00090854-02NCGC00257771-01NSC118418NSC3407OTAVA-BB 1519434P0128PhenacetonitrilePhenyl acetyl nitrilePhenylacetonitrile, liquidPhenylacetonitrile, liquid [UN2470] [Poison]PubChem20468RP19286RTC-061401S01-0547SBB058386SC-26879SCHEMBL37831ST51017243SUSQOBVLVYHIEX-UHFFFAOYSA-NTRA0004632Toluene, .alpha.-cyano-Tox21_200217UN 2470UNII-23G40PRP93USAF KF-21Z57131036ZINC01666748ZINC1666748alpha -cyano-alpha-Cyanotoluenealpha-Tolunitrilealpha-phenylacetonitrilebenzene-acetonitrilebenzylcyanidec0647cyano(phenyl)methylenzylcyanidelaquo Omegaraquo -cyanotoluenephenylacetonitilephenylacteonitrile
Cross References
Trusted external identifiers retained for this final record.
Cas
140-29-4
Herb
HBIN017862HBIN017878HBIN039502HBIN048340
Npass
NPC300208NPC50266
Tcmid
249012502432822
Tcmsp
MOL003915
Sym Map
SMIT02384SMIT05917SMIT18724
Tcm Id
6357
Pub Chem
8794
Tcmbank
TCMBANKIN058328
Etcm Ingredient
WLN: NC1R
Itcmdb Generated
ITX-INGREDIENT-14E7749EC2EDITX-INGREDIENT-1C768BE04FCA
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2
Mol Wt
117.151
Smiles
C1=CC=C(C=C1)CC#N
Mol Log P
1.75268
Version
v1,v2
In Ch Ikey
SUSQOBVLVYHIEX-UHFFFAOYSA-N
Ob Score
47.2247.2204367947.220437
Suppress
0
Num Hdonors
0
Drug Likeness
0.549
Num Hacceptors
1
Isomeric Smiles
C1=CC=C(C=C1)CC#N
Molecule Weight
117.16
Canonical Smiles
C1=CC=C(C=C1)CC#N
Herb Alias Names
PhenylacetonitrileBenzeneacetonitrile2-PhenylacetonitrileBENZYL CYANIDE140-29-4alpha-Tolunitrilealpha-Cyanotoluene(Cyanomethyl)benzenePhenyl acetyl nitrile
Molecular Weight
117.060
Molecular Weight
117.15 g/mol
Molecular Formula
C8H7N
Molecular Formula
C8H7N
Molecular Formula
C8H7N
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.066
Quantitative Estimate Of Drug Likeness（Qed）
0.549