Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 2Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9604
- Core Entity Id
- 13842
- Source Entity Count
- 1
- Preferred Name
- Acrylophenone
- Name En
- Pubchem Id
- 13028
- Smiles Canonical
- C=CC(=O)C1=CC=CC=C1
- Molecular Formula
- C9H8O
- Molecular Weight
- 132.1620
- Inchikey
- KUIZKZHDMPERHR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H8O/c1-2-9(10)8-6-4-3-5-7-8/h2-7H,1H2
- Isomeric Smiles
- C=CC(=O)C1=CC=CC=C1
- Cas Id
- 768-03-6
- Ob Score
- 76.6108
- Mol Logp
- 2.0553
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acrylophenone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Acrylophenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Acrylophenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Acrylophenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acrylophenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Acrylophenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-Phenyl-2-propen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Phenyl-2-propen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Phenyl-2-propen-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-phenylprop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-phenylprop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-phenylprop-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propen-1-one, 1-phenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propen-1-one, 1-phenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propen-1-one, 1-phenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propen-1-one, 1-phenyl- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenophenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenophenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Oxo-3-phenylpropene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Oxo-3-phenylpropene
Role
alias
Source
TCMBank
Preferred
No
Name
3-Oxo-3-phenylpropene
Role
alias
Source
HERB_v2
Preferred
No
Name
4-07-00-00995 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
434817_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
434825_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
768-03-6
Role
alias
Source
HERB_v2
Preferred
No
Name
768-03-6
Role
alias
Source
TCMBank
Preferred
No
Name
768-03-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetophenone, 2-methylene-
Role
alias
Source
TCMBank
Preferred
No
Name
Acrylophenone (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0635987
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 212-190-4
Role
alias
Source
TCMBank
Preferred
No
Name
Ethylene, benzoyl-
Role
alias
Source
TCMBank
Preferred
No
Name
KETONE, PHENYL VINYL
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 174109
Role
alias
Source
TCMBank
Preferred
No
Name
Phenyl vinyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenyl vinyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Phenyl vinyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Poly(vinyl phenyl ketone)
Role
alias
Source
TCMBank
Preferred
No
Name
Poly(vinyl phenyl ketone), hydrogenated
Role
alias
Source
TCMBank
Preferred
No
Name
Vinyl phenyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Vinyl phenyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Vinyl phenyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
WLN: 1U1VR
Role
alias
Source
TCMBank
Preferred
No
Name
acrylophenone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Phenyl-2-propen-1-one1-phenylprop-2-en-1-one2-Propen-1-one, 1-phenyl-2-Propen-1-one, 1-phenyl- (9CI)2-Propenophenone3-Oxo-3-phenylpropene4-07-00-00995 (Beilstein Handbook Reference)434817_ALDRICH434825_ALDRICH768-03-6Acetophenone, 2-methylene-Acrylophenone (8CI)BRN 0635987EINECS 212-190-4Ethylene, benzoyl-KETONE, PHENYL VINYLNSC 174109Phenyl vinyl ketonePoly(vinyl phenyl ketone)Poly(vinyl phenyl ketone), hydrogenatedVinyl phenyl ketoneWLN: 1U1VR
Cross References
Trusted external identifiers retained for this final record.
Cas
768-03-6
Herb
HBIN014622
Npass
NPC245966
Tcmid
32611
Tcmsp
MOL012180
Sym Map
SMIT12974
Pub Chem
13028
Tcmbank
TCMBANKIN025633
Etcm Ingredient
Acrylophenone
Itcmdb Generated
ITX-INGREDIENT-ADD5D3331D45
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C9H8O/c1-2-9(10)8-6-4-3-5-7-8/h2-7H,1H2
Mol Wt
132.162
Cas Id
768-03-6
Smiles
C=CC(=O)C1=CC=CC=C1
Mol Log P
2.0553
Version
v1,v2
In Ch Ikey
KUIZKZHDMPERHR-UHFFFAOYSA-N
Ob Score
76.610876.6108004576.611
Suppress
0
Num Hdonors
0
Drug Likeness
0.444
Num Hacceptors
1
Isomeric Smiles
C=CC(=O)C1=CC=CC=C1
Molecule Weight
132.17
Canonical Smiles
C=CC(=O)C1=CC=CC=C1
Herb Alias Names
1-phenylprop-2-en-1-one768-03-61-Phenyl-2-propen-1-one3-Oxo-3-phenylpropenePhenyl vinyl ketone2-PropenophenoneVinyl phenyl ketonePhenylvinylketone2-Propen-1-one, 1-phenyl-
Molecular Weight
132.060
Molecular Weight
132.16
Molecular Formula
C9H8O
Molecular Formula
C9H8O
Molecular Formula
C9H8O
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.137
Quantitative Estimate Of Drug Likeness（Qed）
0.444