Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6067
- Core Entity Id
- 9927
- Source Entity Count
- 1
- Preferred Name
- 4-hydroxybenzylcyanide
- Name En
- Pubchem Id
- 26548
- Smiles Canonical
- C1=CC(=CC=C1CC#N)O
- Molecular Formula
- C8H7NO
- Molecular Weight
- 133.1500
- Inchikey
- AYKYOOPFBCOXSL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2
- Isomeric Smiles
- C1=CC(=CC=C1CC#N)O
- Cas Id
- 14191-95-8
- Ob Score
- 11.4310
- Mol Logp
- 1.4583
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Hydroxybenzyl cyanide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-Hydroxybenzylcyanide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-hydroxybenzylcyanide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-hydroxybenzylcyanide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
分叉当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FEN CHA DANG GUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Furcate Angelica*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4-Hydroxyphenyl)acetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
14191-95-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
14191-95-8
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(4-hydroxyphenyl)acetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(4-hydroxyphenyl)acetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxybenzeneacetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxybenzeneacetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxybenzyl cyanide
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxybenzyl cyanide
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxyphenylacetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzeneacetonitrile, 4-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzeneacetonitrile, 4-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Hydroxybenzyl cyanide
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Hydroxybenzyl cyanide
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Hydroxyphenylacetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Hydroxyphenylacetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(4-hydroxyphenyl)ethanenitrile
Role
alias
Source
TCMBank
Preferred
No
Name
36554_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
4-10-00-00554 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxybenzyl cyanide
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxyphenylacetic acid nitrile
Role
alias
Source
TCMBank
Preferred
No
Name
54874_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
ACETIC ACID,(4-HYDROXYPHENYL),NITRILE 4-HYDROXY-BENZYLCYANIDE
Role
alias
Source
TCMBank
Preferred
No
Name
Acetonitrile, (p-hydroxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1934470
Role
alias
Source
TCMBank
Preferred
No
Name
Benzeneacetonitrile, 4-hydroxy- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
C03766
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16667
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 238-046-0
Role
alias
Source
TCMBank
Preferred
No
Name
H21101_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H
Role
alias
Source
TCMBank
Preferred
No
Name
NSC76080
Role
alias
Source
TCMBank
Preferred
No
Name
P-HYDROXYBENZYL CYANIDE
Role
alias
Source
TCMBank
Preferred
No
Name
SB 00735
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00164447
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-Hydroxybenzyl cyanide分叉当归FEN CHA DANG GUIFurcate Angelica*(4-Hydroxyphenyl)acetonitrile14191-95-82-(4-hydroxyphenyl)acetonitrile4-Hydroxybenzeneacetonitrile4-HydroxyphenylacetonitrileBenzeneacetonitrile, 4-hydroxy-p-Hydroxybenzyl cyanidep-Hydroxyphenylacetonitrile2-(4-hydroxyphenyl)ethanenitrile36554_RIEDEL4-10-00-00554 (Beilstein Handbook Reference)4-hydroxyphenylacetic acid nitrile54874_FLUKAACETIC ACID,(4-HYDROXYPHENYL),NITRILE 4-HYDROXY-BENZYLCYANIDEAcetonitrile, (p-hydroxyphenyl)-BRN 1934470Benzeneacetonitrile, 4-hydroxy- (9CI)C03766CHEBI:16667EINECS 238-046-0H21101_ALDRICHInChI=1/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5HNSC76080SB 00735ZINC00164447
Cross References
Trusted external identifiers retained for this final record.
Cas
14191-95-8
Herb
HBIN010515HBIN010506
Npass
NPC160953
Tcmid
9834
Tcmsp
MOL011351
Sym Map
SMIT12270
Tcm Id
7824
Pub Chem
26548
Tcmbank
TCMBANKIN004030TCMBANKIN058237
Itcmdb Generated
ITX-INGREDIENT-72CC6E4EA07C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2
Mol Wt
133.15
Cas Id
14191-95-8
Smiles
C1=CC(=CC=C1CC#N)O
Mol Log P
1.45828
Version
v1,v2
In Ch Ikey
AYKYOOPFBCOXSL-UHFFFAOYSA-N
Ob Score
11.43111.43141523
Suppress
0
Tcm Name
分叉当归
Tcm Name2
FEN CHA DANG GUI
Mol2 Path
/TCM_database/2007_3d_all/09835.mol2
Reference
4454
Num Hdonors
1
Tcm Name En
Furcate Angelica*
Drug Likeness
0.63
Num Hacceptors
2
Isomeric Smiles
C1=CC(=CC=C1CC#N)O
Molecule Weight
133.16
Canonical Smiles
C1=CC(=CC=C1CC#N)O
Herb Alias Names
14191-95-84-Hydroxyphenylacetonitrile4-Hydroxybenzyl cyanide2-(4-hydroxyphenyl)acetonitrile(4-Hydroxyphenyl)acetonitrileBenzeneacetonitrile, 4-hydroxy-4-Hydroxybenzeneacetonitrilep-Hydroxybenzyl cyanidep-Hydroxyphenylacetonitrile
Molecular Weight
133.15
Molecular Formula
C8H7NO
Molecular Formula
C8H7NO
Num Rotatable Bonds
1