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
Ingredient: 1Target: 2Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1952
- Core Entity Id
- 5358
- Source Entity Count
- 1
- Preferred Name
- 2-hydroxy-2-phenylacetonitrile
- Name En
- 2-Hydroxy-2-phenylacetonitrile
- Pubchem Id
- 10758
- Smiles Canonical
- C1=CC=C(C=C1)C(C#N)O
- Molecular Formula
- C8H7NO
- Molecular Weight
- 133.1500
- Inchikey
- NNICRUQPODTGRU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H
- Isomeric Smiles
- C1=CC=C(C=C1)C(C#N)O
- Cas Id
- 613-88-7
- Ob Score
- Mol Logp
- 1.2436
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-hydroxy-2-phenylacetonitrile
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-hydroxy-2-phenylacetonitrile
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-hydroxy-2-phenylacetonitrile
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
532-28-5
Role
alias
Source
HERB_v2
Preferred
No
Name
532-28-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
ALPHA-HYDROXYBENZENEACETONITRILE
Role
alias
Source
HERB_v2
Preferred
No
Name
ALPHA-HYDROXYBENZENEACETONITRILE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Amygdalonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
Amygdalonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzaldehyde cyanohydrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzaldehyde cyanohydrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzaldehydkyanhydrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzaldehydkyanhydrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycolonitrile, phenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycolonitrile, phenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mandelic acid nitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
Mandelic acid nitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mandelonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
Mandelonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenylglycolonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenylglycolonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
mandelonitrile
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
532-28-5ALPHA-HYDROXYBENZENEACETONITRILEAmygdalonitrileBenzaldehyde cyanohydrinBenzaldehydkyanhydrinGlycolonitrile, phenyl-Mandelic acid nitrileMandelonitrilePhenylglycolonitrile
Cross References
Trusted external identifiers retained for this final record.
Cas
613-88-7
Herb
HBIN005730HBIN034387
Npass
NPC211237
Tcmid
13471
Tcm Id
8623
Pub Chem
10758
Tcmbank
TCMBANKIN058297
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H
Mol Wt
133.15
Cas Id
613-88-7
Smiles
C1=CC=C(C=C1)C(C#N)O
Mol Log P
1.24358
In Ch Ikey
NNICRUQPODTGRU-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.586
Num Hacceptors
2
Isomeric Smiles
C1=CC=C(C=C1)C(C#N)O
Canonical Smiles
C1=CC=C(C=C1)C(C#N)O
Herb Alias Names
Mandelonitrile532-28-5Benzaldehyde cyanohydrinPhenylglycolonitrileMandelic acid nitrileAmygdalonitrileALPHA-HYDROXYBENZENEACETONITRILEGlycolonitrile, phenyl-Benzaldehydkyanhydrin
Molecular Weight
133.15
Molecular Formula
C8H7NO
Molecular Formula
C8H7NO
Num Rotatable Bonds
1