Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1746
- Core Entity Id
- 5130
- Source Entity Count
- 1
- Preferred Name
- 2-cyclohexene-1,4-dione
- Name En
- Pubchem Id
- 138275
- Smiles Canonical
- C1CC(=O)C=CC1=O
- Molecular Formula
- C6H6O2
- Molecular Weight
- 110.1120
- Inchikey
- GPMMYQITJVUZAT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-2H,3-4H2
- Isomeric Smiles
- C1CC(=O)C=CC1=O
- Cas Id
- Ob Score
- Mol Logp
- 0.4746
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4540
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Cyclohexene-1,4-Dione
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Cyclohexene-1,4-Dione
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Cyclohexene-1,4-dione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-cyclohexene-1,4-dione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-cyclohexene-1,4-dione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,4-Cyclohex-2-enedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Cyclohex-2-enedione
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Cyclohexene-1,4-dione #
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Cyclohexene-1,4-dione #
Role
alias
Source
itcmdb_public
Preferred
No
Name
4505-38-8
Role
alias
Source
HERB_v2
Preferred
No
Name
4505-38-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohex-2-en-1,4-dion
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohex-2-en-1,4-dion
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID50118861
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID50118861
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40196370
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40196370
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL451440
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL451440
Role
alias
Source
itcmdb_public
Preferred
No
Name
cyclohex-2-ene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
cyclohex-2-ene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
dihydro-quinone
Role
alias
Source
HERB_v2
Preferred
No
Name
dihydro-quinone
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,4-Cyclohex-2-enedione2-Cyclohexene-1,4-dione #4505-38-8Cyclohex-2-en-1,4-dionDTXCID50118861DTXSID40196370SCHEMBL451440cyclohex-2-ene-1,4-dionedihydro-quinone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005480
Npass
NPC75086
Tcmid
40717
Sym Map
SMIT20612
Pub Chem
138275
Tcmbank
TCMBANKIN036239
Itcmdb Generated
ITX-INGREDIENT-5B7339602669
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-2H,3-4H2
Mol Wt
110.112
Smiles
C1CC(=O)C=CC1=O
Mol Log P
0.4746
Version
v2
In Ch Ikey
GPMMYQITJVUZAT-UHFFFAOYSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.454
Num Hacceptors
2
Isomeric Smiles
C1CC(=O)C=CC1=O
Canonical Smiles
C1CC(=O)C=CC1=O
Herb Alias Names
4505-38-81,4-Cyclohex-2-enedionecyclohex-2-ene-1,4-dioneDTXSID40196370dihydro-quinoneCyclohex-2-en-1,4-dion2-Cyclohexene-1,4-dione #SCHEMBL451440DTXCID50118861
Molecular Weight
110.11 g/mol
Molecular Formula
C6H6O2
Molecular Formula
C6H6O2
Num Rotatable Bonds
0