Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 4Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 604
- Core Entity Id
- 3865
- Source Entity Count
- 1
- Preferred Name
- 2,3-pentadione
- Name En
- Pubchem Id
- 11747
- Smiles Canonical
- CCC(=O)C(=O)C
- Molecular Formula
- C5H8O2
- Molecular Weight
- 100.1170
- Inchikey
- TZMFJUDUGYTVRY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3
- Isomeric Smiles
- CCC(=O)C(=O)C
- Cas Id
- 600-14-6
- Ob Score
- 23.4360
- Mol Logp
- 0.5545
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3-Pentadione
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,3-Pentadione
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,3-Pentadione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-Pentadione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,3-pentadione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,3-pentadione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3-PENTANEDIONE
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-PENTANEDIONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
600-14-6
Role
alias
Source
HERB_v2
Preferred
No
Name
600-14-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetylpropionyl
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetylpropionyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetylpropionyl (VAN)
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetylpropionyl (VAN)
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA No. 2841
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 2841
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pentan-2,3-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentan-2,3-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
pentane-2,3-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
pentane-2,3-dione
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,3-PENTANEDIONE600-14-6AcetylpropionylAcetylpropionyl (VAN)FEMA No. 2841Pentan-2,3-dionepentane-2,3-dione
Cross References
Trusted external identifiers retained for this final record.
Cas
600-14-6
Herb
HBIN004148
Npass
NPC222945
Tcmid
40498
Tcmsp
MOL008664
Sym Map
SMIT09907
Pub Chem
11747
Tcmbank
TCMBANKIN060625
Etcm Ingredient
2,3-Pentadione
Itcmdb Generated
ITX-INGREDIENT-FBE93F3556AD
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3
Mol Wt
100.117
Cas Id
600-14-6
Smiles
CCC(=O)C(=O)C
Mol Log P
0.5545
Version
v1,v2
In Ch Ikey
TZMFJUDUGYTVRY-UHFFFAOYSA-N
Ob Score
23.43623.43635123.43635134
Suppress
0
Num Hdonors
0
Drug Likeness
0.475
Num Hacceptors
2
Isomeric Smiles
CCC(=O)C(=O)C
Molecule Weight
100.13
Canonical Smiles
CCC(=O)C(=O)C
Herb Alias Names
2,3-PENTANEDIONEpentane-2,3-dione600-14-6AcetylpropionylAcetyl propionylAcetylpropionyl (VAN)FEMA No. 28412,3-pentane-dionePentan-2,3-dione
Molecular Weight
100.050
Molecular Weight
100.12g/mol
Molecular Formula
C5H8O2
Molecular Formula
C5H8O2
Molecular Formula
C5H8O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.022
Quantitative Estimate Of Drug Likeness（Qed）
0.475