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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7962
- Core Entity Id
- 12025
- Source Entity Count
- 1
- Preferred Name
- (6r)-2,2,6-trimethylcyclohexan-1-one
- Name En
- Pubchem Id
- 6999893
- Smiles Canonical
- CC1CCCC(C1=O)(C)C
- Molecular Formula
- C9H16O
- Molecular Weight
- 140.2260
- Inchikey
- ZPVOLGVTNLDBFI-SSDOTTSWSA-N
- Inchi
- InChI=1S/C9H16O/c1-7-5-4-6-9(2,3)8(7)10/h7H,4-6H2,1-3H3/t7-/m1/s1
- Isomeric Smiles
- C[C@@H]1CCCC(C1=O)(C)C
- Cas Id
- 2408-37-9
- Ob Score
- 79.1389
- Mol Logp
- 2.4017
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5050
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(6R)-2,2,6-Trimethylcyclohexan-1-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(6R)-2,2,6-Trimethylcyclohexan-1-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(6R)-2,2,6-trimethylcyclohexan-1-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(6R)-2,2,6-trimethylcyclohexan-1-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6r)-2,2,6-trimethylcyclohexan-1-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(6r)-2,2,6-trimethylcyclohexan-1-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(6R)-2,2,6-trimethyl-1-cyclohexanone
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL8165313
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8165313
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC02038648
Role
alias
Source
TCMBank
Preferred
No
Name
2,2,6-trimethyl cyclohexanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+/-)-2,2,6-Trimethylcyclohexanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,1,3-Trimethyl-2-cyclohexanone
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2,6-TRIMETHYLCYCLOHEXANONE
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2,6-Trimethylcyclohexan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6,6-Trimethylcyclohexanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2408-37-9
Role
alias
Source
HERB_v2
Preferred
No
Name
CQ3ZL1YW7R
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexanone, 2,2,6-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA No. 3473
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-401659
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(6R)-2,2,6-trimethyl-1-cyclohexanoneSCHEMBL8165313ZINC020386482,2,6-trimethyl cyclohexanone(+/-)-2,2,6-Trimethylcyclohexanone1,1,3-Trimethyl-2-cyclohexanone2,2,6-TRIMETHYLCYCLOHEXANONE2,2,6-Trimethylcyclohexan-1-one2,6,6-Trimethylcyclohexanone2408-37-9CQ3ZL1YW7RCyclohexanone, 2,2,6-trimethyl-FEMA No. 3473NSC-401659
Cross References
Trusted external identifiers retained for this final record.
Cas
2408-37-9
Herb
HBIN012765HBIN003674
Npass
NPC282909NPC290442
Tcmid
21933
Tcmsp
MOL003499
Sym Map
SMIT05558
Pub Chem
699989317000
Tcmbank
TCMBANKIN034066TCMBANKIN039110
Etcm Ingredient
(6R)-2,2,6-trimethylcyclohexan-1-one
Itcmdb Generated
ITX-INGREDIENT-E0764E5F4F1A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C9H16O/c1-7-5-4-6-9(2,3)8(7)10/h7H,4-6H2,1-3H3/t7-/m1/s1
Mol Wt
140.226
Cas Id
2408-37-9
Smiles
CC1CCCC(C1=O)(C)C
Mol Log P
2.401700000000001
Version
v1,v2
In Ch Ikey
ZPVOLGVTNLDBFI-SSDOTTSWSA-N
Ob Score
79.13889879.1388982879.139
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/21949.mol2
Reference
660
Num Hdonors
0
Drug Likeness
0.505
Num Hacceptors
1
Isomeric Smiles
C[C@@H]1CCCC(C1=O)(C)C
Molecule Weight
140.25
Canonical Smiles
CC1CCCC(C1=O)(C)C
Herb Alias Names
SCHEMBL8165313
Molecular Weight
140.120
Molecular Weight
140.22
Molecular Formula
C9H16O
Molecular Formula
C9H16O
Molecular Formula
C9H16O
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.051
Quantitative Estimate Of Drug Likeness（Qed）
0.505