Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 4Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13189
- Core Entity Id
- 17829
- Source Entity Count
- 1
- Preferred Name
- Buq
- Name En
- Pubchem Id
- 111509
- Smiles Canonical
- CC(=O)CCO
- Molecular Formula
- C4H8O2
- Molecular Weight
- 88.1060
- Inchikey
- LVSQXDHWDCMMRJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3
- Isomeric Smiles
- CC(=O)CCO
- Cas Id
- 68648-26-0
- Ob Score
- 77.9686
- Mol Logp
- -0.0422
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
BUQ
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Buq
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Buq
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Buq
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Butanone, 4-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butanone, 4-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butanone, 4-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hydroxyethyl methyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
252557_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
3-Ketobutan-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
3-Ketobutan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Ketobutan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Oxo-1-butanol
Role
alias
Source
TCMBank
Preferred
No
Name
3-Oxo-1-butanol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Oxo-1-butanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Oxobutanol
Role
alias
Source
TCMBank
Preferred
No
Name
3-Oxobutanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Oxobutanol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Butanol-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Butanol-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-Butanol-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxy-2-butanone
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxy-2-butanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxy-2-butanone
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxybutan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxybutan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxybutan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
590-90-9
Role
alias
Source
HERB_v2
Preferred
No
Name
590-90-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
590-90-9
Role
alias
Source
TCMBank
Preferred
No
Name
68648-26-0
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-11747
Role
alias
Source
TCMBank
Preferred
No
Name
CH3C(O)CH2CH2OH
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 209-693-6
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H
Role
alias
Source
TCMBank
Preferred
No
Name
Ketones, C4-6, beta-hydroxy
Role
alias
Source
TCMBank
Preferred
No
Name
Methylolacetone
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylolacetone
Role
alias
Source
TCMBank
Preferred
No
Name
Methylolacetone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Monomethylolacetone
Role
alias
Source
HERB_v2
Preferred
No
Name
Monomethylolacetone
Role
alias
Source
TCMBank
Preferred
No
Name
Monomethylolacetone
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC41219
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01672523
Role
alias
Source
TCMBank
Preferred
No
Name
ghl.PD_Mitscher_leg0.412
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Butanone, 4-hydroxy-2-Hydroxyethyl methyl ketone252557_ALDRICH3-Ketobutan-1-ol3-Oxo-1-butanol3-Oxobutanol4-Butanol-2-one4-Hydroxy-2-butanone4-Hydroxybutan-2-one590-90-968648-26-0AI3-11747CH3C(O)CH2CH2OHEINECS 209-693-6InChI=1/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1HKetones, C4-6, beta-hydroxyMethylolacetoneMonomethylolacetoneNSC41219ZINC01672523ghl.PD_Mitscher_leg0.412
Cross References
Trusted external identifiers retained for this final record.
Cas
68648-26-0
Herb
HBIN019046
Tcmsp
MOL005959
Sym Map
SMIT07643
Pub Chem
111509
Tcmbank
TCMBANKIN006235
Drug Bank
DB04094
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3
Mol Wt
88.106
Cas Id
68648-26-0
Smiles
CC(=O)CCO
Mol Log P
-0.04219999999999996
Version
v1,v2
In Ch Ikey
LVSQXDHWDCMMRJ-UHFFFAOYSA-N
Ob Score
77.96864777.9686473777.969
Suppress
0
Num Hdonors
1
Drug Likeness
0.514
Num Hacceptors
2
Isomeric Smiles
CC(=O)CCO
Molecule Weight
88.12
Canonical Smiles
CC(=O)CCO
Herb Alias Names
4-Hydroxy-2-butanone4-Hydroxybutan-2-one590-90-92-Butanone, 4-hydroxy-Methylolacetone3-Oxo-1-butanol3-Oxobutanol3-Ketobutan-1-olMonomethylolacetone4-Butanol-2-one
Molecular Weight
88.11 g/mol
Molecular Formula
C4H8O2
Molecular Formula
C4H8O2
Num Rotatable Bonds
2