Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 600
- Core Entity Id
- 3860
- Source Entity Count
- 1
- Preferred Name
- 2,3-octanedione
- Name En
- Pubchem Id
- 11449
- Smiles Canonical
- CCCCCC(=O)C(=O)C
- Molecular Formula
- C8H14O2
- Molecular Weight
- 142.1980
- Inchikey
- XCBBNTFYSLADTO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H14O2/c1-3-4-5-6-8(10)7(2)9/h3-6H2,1-2H3
- Isomeric Smiles
- CCCCCC(=O)C(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.7248
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2, 3- Octanedione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-octanedione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,3-octanedione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2, 3-Octanedione
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-Dioxooctane
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-Dioxooctane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Octandione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Octandione
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-octadione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-octadione
Role
alias
Source
HERB_v2
Preferred
No
Name
267Z8UAR9Q
Role
alias
Source
HERB_v2
Preferred
No
Name
267Z8UAR9Q
Role
alias
Source
itcmdb_public
Preferred
No
Name
585-25-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
585-25-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl pentyl diketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl pentyl diketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-7642
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-7642
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octane-2,3-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
Octane-2,3-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-267Z8UAR9Q
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-267Z8UAR9Q
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2, 3- Octanedione2, 3-Octanedione2,3-Dioxooctane2,3-Octandione2,3-octadione267Z8UAR9Q585-25-1Methyl pentyl diketoneNSC-7642Octane-2,3-dioneUNII-267Z8UAR9Q
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004143
Npass
NPC131108
Tcmid
404834048440485
Pub Chem
11449
Tcmbank
TCMBANKIN005630
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C8H14O2/c1-3-4-5-6-8(10)7(2)9/h3-6H2,1-2H3
Mol Wt
142.198
Smiles
CCCCCC(=O)C(=O)C
Mol Log P
1.7248
In Ch Ikey
XCBBNTFYSLADTO-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.432
Num Hacceptors
2
Isomeric Smiles
CCCCCC(=O)C(=O)C
Canonical Smiles
CCCCCC(=O)C(=O)C
Herb Alias Names
Octane-2,3-dione585-25-12,3-Octandione2,3-DioxooctaneUNII-267Z8UAR9Q2,3-octadione267Z8UAR9QMethyl pentyl diketoneNSC-7642
Molecular Weight
142.2 g/mol
Molecular Formula
C8H14O2
Molecular Formula
C8H14O2
Num Rotatable Bonds
5