Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 893
- Core Entity Id
- 4187
- Source Entity Count
- 1
- Preferred Name
- 2,4-octanedione
- Name En
- Pubchem Id
- 84192
- Smiles Canonical
- CCCCC(=O)CC(=O)C
- Molecular Formula
- C8H14O2
- Molecular Weight
- 142.1980
- Inchikey
- GJYXGIIWJFZCLN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H14O2/c1-3-4-5-8(10)6-7(2)9/h3-6H2,1-2H3
- Isomeric Smiles
- CCCCC(=O)CC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.7248
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,4-octanedione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,4-octanedione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,4-octanedione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
14090-87-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
14090-87-0
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-octanedion
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-octanedion
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30161491
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30161491
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 237-937-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 237-937-1
Role
alias
Source
HERB_v2
Preferred
No
Name
K72DM9EH73
Role
alias
Source
HERB_v2
Preferred
No
Name
K72DM9EH73
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octane-2,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
Octane-2,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL93265
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL93265
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-K72DM9EH73
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-K72DM9EH73
Role
alias
Source
itcmdb_public
Preferred
No
Name
Valerylacetone
Role
alias
Source
HERB_v2
Preferred
No
Name
Valerylacetone
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
14090-87-02,4-octanedionDTXSID30161491EINECS 237-937-1K72DM9EH73Octane-2,4-dioneSCHEMBL93265UNII-K72DM9EH73Valerylacetone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004490
Npass
NPC84933
Tcmid
33672
Pub Chem
84192
Tcmbank
TCMBANKIN019755
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C8H14O2/c1-3-4-5-8(10)6-7(2)9/h3-6H2,1-2H3
Mol Wt
142.198
Smiles
CCCCC(=O)CC(=O)C
Mol Log P
1.7248
In Ch Ikey
GJYXGIIWJFZCLN-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.548
Num Hacceptors
2
Isomeric Smiles
CCCCC(=O)CC(=O)C
Canonical Smiles
CCCCC(=O)CC(=O)C
Herb Alias Names
Octane-2,4-dione14090-87-0ValerylacetoneK72DM9EH73DTXSID301614912,4-octanedionEINECS 237-937-1UNII-K72DM9EH73SCHEMBL93265
Molecular Weight
142.2 g/mol
Molecular Formula
C8H14O2
Molecular Formula
C8H14O2
Num Rotatable Bonds
5