Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 3Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2417
- Core Entity Id
- 5874
- Source Entity Count
- 1
- Preferred Name
- 2-oxobutanol
- Name En
- Pubchem Id
- 521300
- Smiles Canonical
- CCC(=O)CO
- Molecular Formula
- C4H8O2
- Molecular Weight
- 88.1060
- Inchikey
- GFAZHVHNLUBROE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C4H8O2/c1-2-4(6)3-5/h5H,2-3H2,1H3
- Isomeric Smiles
- CCC(=O)CO
- Cas Id
- 5077-67-8
- Ob Score
- 63.8028
- 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
2-Oxobutanol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Oxobutanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Oxobutanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Oxobutanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-oxobutanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-oxobutanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-Hydroxy-2-butanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-Hydroxy-2-butanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Hydroxy-2-butanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Hydroxybutan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-Hydroxybutan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Hydroxybutan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-hydroxybutanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-hydroxybutanone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butanone, 1-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butanone, 1-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butanone, 1-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Oxo-1-butanol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Oxo-1-butanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5077-67-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
5077-67-8
Role
alias
Source
HERB_v2
Preferred
No
Name
5077-67-8
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 225-790-6
Role
alias
Source
TCMBank
Preferred
No
Name
Ethyl hydroxymethyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl hydroxymethyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Ethyl hydroxymethyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA No. 3173
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 3173
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3173
Role
alias
Source
itcmdb_public
Preferred
No
Name
hydroxybutanone
Role
alias
Source
HERB_v2
Preferred
No
Name
hydroxybutanone
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Hydroxy-2-butanone1-Hydroxybutan-2-one1-hydroxybutanone2-Butanone, 1-hydroxy-2-Oxo-1-butanol5077-67-8EINECS 225-790-6Ethyl hydroxymethyl ketoneFEMA No. 3173hydroxybutanone
Cross References
Trusted external identifiers retained for this final record.
Cas
5077-67-8
Herb
HBIN006280
Npass
NPC39740
Tcmsp
MOL004478
Sym Map
SMIT06398
Pub Chem
521300
Tcmbank
TCMBANKIN012298
Etcm Ingredient
2-Oxobutanol
Itcmdb Generated
ITX-INGREDIENT-0682C78E4D7B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C4H8O2/c1-2-4(6)3-5/h5H,2-3H2,1H3
Mol Wt
88.106
Cas Id
5077-67-8
Smiles
CCC(=O)CO
Mol Log P
-0.04219999999999996
Version
v1,v2
In Ch Ikey
GFAZHVHNLUBROE-UHFFFAOYSA-N
Ob Score
63.80283863.8028384563.803
Suppress
0
Num Hdonors
1
Drug Likeness
0.514
Num Hacceptors
2
Isomeric Smiles
CCC(=O)CO
Molecule Weight
88.12
Canonical Smiles
CCC(=O)CO
Herb Alias Names
1-Hydroxybutan-2-one1-Hydroxy-2-butanone5077-67-82-Butanone, 1-hydroxy-Ethyl hydroxymethyl ketoneFEMA No. 31732-Oxo-1-butanolhydroxybutanone1-hydroxybutanone
Molecular Weight
88.050
Molecular Weight
88.11
Molecular Formula
C4H8O2
Molecular Formula
C4H8O2
Molecular Formula
C4H8O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.032
Quantitative Estimate Of Drug Likeness（Qed）
0.514