Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2504
- Core Entity Id
- 5971
- Source Entity Count
- 1
- Preferred Name
- (2r)-3-oxo-2-phenylbutanenitrile
- Name En
- Pubchem Id
- 700649
- Smiles Canonical
- CC(=O)C(C#N)C1=CC=CC=C1
- Molecular Formula
- C10H9NO
- Molecular Weight
- 159.1880
- Inchikey
- KHNWFTMUBKJWRZ-SNVBAGLBSA-N
- Inchi
- InChI=1S/C10H9NO/c1-8(12)10(7-11)9-5-3-2-4-6-9/h2-6,10H,1H3/t10-/m1/s1
- Isomeric Smiles
- CC(=O)[C@@H](C#N)C1=CC=CC=C1
- Cas Id
- 4468-48-8
- Ob Score
- 43.0328
- Mol Logp
- 1.8828
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2R)-3-Oxo-2-Phenylbutanenitrile
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R)-3-Oxo-2-Phenylbutanenitrile
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R)-3-oxo-2-phenylbutanenitrile
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2R)-3-oxo-2-phenylbutanenitrile
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2r)-3-oxo-2-phenylbutanenitrile
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2r)-3-oxo-2-phenylbutanenitrile
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2R)-3-keto-2-phenyl-butyronitrile
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-3-oxo-2-phenyl-butanenitrile
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00080804
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R)-3-keto-2-phenyl-butyronitrile(2R)-3-oxo-2-phenyl-butanenitrileZINC00080804
Cross References
Trusted external identifiers retained for this final record.
Cas
4468-48-8
Herb
HBIN006390
Tcmsp
MOL007720
Sym Map
SMIT09099
Pub Chem
700649
Tcmbank
TCMBANKIN007801
Etcm Ingredient
(2R)-3-oxo-2-phenylbutanenitrile
Itcmdb Generated
ITX-INGREDIENT-B449C8084E3A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H9NO/c1-8(12)10(7-11)9-5-3-2-4-6-9/h2-6,10H,1H3/t10-/m1/s1
Mol Wt
159.188
Cas Id
4468-48-8
Mol Log P
1.88278
Version
v1,v2
In Ch Ikey
KHNWFTMUBKJWRZ-SNVBAGLBSA-N
Ob Score
43.03283943.0328391343.033
Suppress
0
Num Hdonors
0
Drug Likeness
0.661
Num Hacceptors
2
Isomeric Smiles
CC(=O)[C@@H](C#N)C1=CC=CC=C1
Molecule Weight
159.2
Canonical Smiles
CC(=O)C(C#N)C1=CC=CC=C1
Molecular Weight
159.070
Molecular Weight
159.18
Molecular Formula
C10H9NO
Molecular Formula
C10H9NO
Molecular Formula
C10H9NO
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.085
Quantitative Estimate Of Drug Likeness（Qed）
0.661