Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Target: 3Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29620
- Core Entity Id
- 36106
- Source Entity Count
- 1
- Preferred Name
- Phenethyl cyanide
- Name En
- Pubchem Id
- 12581
- Smiles Canonical
- C1=CC=C(C=C1)CCC#N
- Molecular Formula
- C9H9N
- Molecular Weight
- 131.1780
- Inchikey
- ACRWYXSKEHUQDB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2
- Isomeric Smiles
- C1=CC=C(C=C1)CCC#N
- Cas Id
- 645-59-0
- Ob Score
- 38.7008
- Mol Logp
- 2.1428
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6030
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phenethyl Cyanide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phenethyl cyanide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Phenethyl cyanide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phenethyl cyanide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2-Cyanoethyl)benzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2-Cyanoethyl)benzene
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Phenylethyl cyanide
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Phenylethyl cyanide
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Phenylpropanenitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Phenylpropanenitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Phenylpropionitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Phenylpropionitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Phenylpropiononitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Phenylpropiononitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
645-59-0
Role
alias
Source
HERB_v2
Preferred
No
Name
645-59-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzenepropanenitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzenepropanenitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzenepropionitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzenepropionitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
HYDROCINNAMONITRILE
Role
alias
Source
itcmdb_public
Preferred
No
Name
HYDROCINNAMONITRILE
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenylpropionitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenylpropionitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
.beta.-Phenylpropionitrile
Role
alias
Source
TCMBank
Preferred
No
Name
171573_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
4-09-00-01764 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-23733
Role
alias
Source
TCMBank
Preferred
No
Name
BENZENEPROPANENITRILE
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0636348
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 211-447-8
Role
alias
Source
TCMBank
Preferred
No
Name
Hydrocinnamique nitrile [French]
Role
alias
Source
TCMBank
Preferred
No
Name
Hydrocinnamonitrile
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H
Role
alias
Source
TCMBank
Preferred
No
Name
NSC16936
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01747831
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2-Cyanoethyl)benzene2-Phenylethyl cyanide3-Phenylpropanenitrile3-Phenylpropionitrile3-Phenylpropiononitrile645-59-0BenzenepropanenitrileBenzenepropionitrileHYDROCINNAMONITRILEPhenylpropionitrile.beta.-Phenylpropionitrile171573_ALDRICH4-09-00-01764 (Beilstein Handbook Reference)AI3-23733BRN 0636348EINECS 211-447-8Hydrocinnamique nitrile [French]InChI=1/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7HNSC16936ZINC01747831
Cross References
Trusted external identifiers retained for this final record.
Cas
645-59-0
Herb
HBIN039465HBIN039531
Npass
NPC284386
Tcmid
17117
Tcmsp
MOL013031
Sym Map
SMIT13737
Pub Chem
12581
Tcmbank
TCMBANKIN058336
Etcm Ingredient
Phenethyl cyanide
Itcmdb Generated
ITX-INGREDIENT-1FBD56A48C38
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2
Mol Wt
131.178
Cas Id
645-59-0
Smiles
C1=CC=C(C=C1)CCC#N
Mol Log P
2.14278
Version
v1,v2
In Ch Ikey
ACRWYXSKEHUQDB-UHFFFAOYSA-N
Ob Score
38.7008051238.701
Suppress
0
Num Hdonors
0
Drug Likeness
0.603
Num Hacceptors
1
Isomeric Smiles
C1=CC=C(C=C1)CCC#N
Molecule Weight
131.19
Canonical Smiles
C1=CC=C(C=C1)CCC#N
Herb Alias Names
3-Phenylpropionitrile3-PhenylpropanenitrileBenzenepropanenitrile645-59-0HYDROCINNAMONITRILE2-Phenylethyl cyanideBenzenepropionitrile(2-Cyanoethyl)benzene3-PhenylpropiononitrilePhenylpropionitrile
Molecular Weight
131.070
Molecular Weight
131.17 g/mol
Molecular Formula
C9H9N
Molecular Formula
C9H9N
Molecular Formula
C9H9N
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.397
Quantitative Estimate Of Drug Likeness（Qed）
0.603