Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 13Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13265
- Core Entity Id
- 17911
- Source Entity Count
- 1
- Preferred Name
- Butyrophenone
- Name En
- Pubchem Id
- 10315
- Smiles Canonical
- CCCC(=O)C1=CC=CC=C1
- Molecular Formula
- C10H12O
- Molecular Weight
- 148.2050
- Inchikey
- FFSAXUULYPJSKH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
- Isomeric Smiles
- CCCC(=O)C1=CC=CC=C1
- Cas Id
- 495-40-9
- Ob Score
- 46.4890
- Mol Logp
- 2.6694
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6020
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Butyrophenone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Butyrophenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Butyrophenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Butyrophenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Butyrophenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Butyrophenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-Butanone, 1-phenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
1-Butanone, 1-phenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Butanone, 1-phenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Phenyl-1-butanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Phenyl-1-butanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Phenyl-1-butanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-phenylbutan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-phenylbutan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-phenylbutan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
124338_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
20770_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
495-40-9
Role
alias
Source
HERB_v2
Preferred
No
Name
495-40-9
Role
alias
Source
TCMBank
Preferred
No
Name
495-40-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-02062
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-799-7
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 8463
Role
alias
Source
TCMBank
Preferred
No
Name
Phenyl propyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenyl propyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Phenyl propyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propyl phenyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Propyl phenyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Propyl phenyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-186I11WB5B
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-186I11WB5B
Role
alias
Source
itcmdb_public
Preferred
No
Name
W504904_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01586755
Role
alias
Source
TCMBank
Preferred
No
Name
n-Butyrophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Butyrophenone
Role
alias
Source
TCMBank
Preferred
No
Name
n-Butyrophenone
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Butanone, 1-phenyl-1-Phenyl-1-butanone1-phenylbutan-1-one124338_ALDRICH20770_FLUKA495-40-9AI3-02062EINECS 207-799-7InChI=1/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1HNSC 8463Phenyl propyl ketonePropyl phenyl ketoneUNII-186I11WB5BW504904_ALDRICHZINC01586755n-Butyrophenone
Cross References
Trusted external identifiers retained for this final record.
Cas
495-40-9
Herb
HBIN019159
Npass
NPC36342
Tcmsp
MOL013347
Sym Map
SMIT14007
Pub Chem
10315
Tcmbank
TCMBANKIN017783
Etcm Ingredient
Butyrophenone
Itcmdb Generated
ITX-INGREDIENT-3722D3FD3D48
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
Mol Wt
148.205
Cas Id
495-40-9
Smiles
CCCC(=O)C1=CC=CC=C1
Mol Log P
2.669400000000001
Version
v1,v2
In Ch Ikey
FFSAXUULYPJSKH-UHFFFAOYSA-N
Ob Score
46.48897846.4889781246.489
Suppress
0
Num Hdonors
0
Drug Likeness
0.602
Num Hacceptors
1
Isomeric Smiles
CCCC(=O)C1=CC=CC=C1
Molecule Weight
148.22
Canonical Smiles
CCCC(=O)C1=CC=CC=C1
Herb Alias Names
1-phenylbutan-1-one495-40-9n-Butyrophenone1-Butanone, 1-phenyl-Phenyl propyl ketone1-Phenyl-1-butanonePropyl phenyl ketone1-Phenyl-butan-1-oneUNII-186I11WB5B
Molecular Weight
148.090
Molecular Weight
148.2
Molecular Formula
C10H12O
Molecular Formula
C10H12O
Molecular Formula
C10H12O
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.016
Quantitative Estimate Of Drug Likeness（Qed）
0.602