Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 405
- Core Entity Id
- 3644
- Source Entity Count
- 1
- Preferred Name
- 2,3,6-trimethylnaphthalene
- Name En
- Pubchem Id
- 13237
- Smiles Canonical
- CC1=CC2=C(C=C1)C=C(C(=C2)C)C
- Molecular Formula
- C13H14
- Molecular Weight
- 170.2550
- Inchikey
- UNBZRJCHIWTUHB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H14/c1-9-4-5-12-7-10(2)11(3)8-13(12)6-9/h4-8H,1-3H3
- Isomeric Smiles
- CC1=CC2=C(C=C1)C=C(C(=C2)C)C
- Cas Id
- 829-26-5
- Ob Score
- 20.2740
- Mol Logp
- 3.7651
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3,6-Trimethylnaphthalene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,3,6-Trimethyl-naphthalene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,3,6-Trimethylnaphthalene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3,6-Trimethylnaphthalene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,3,6-trimethylnaphthalene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3,6-trimethylnaphthalene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
0WHV15633Q
Role
alias
Source
itcmdb_public
Preferred
No
Name
0WHV15633Q
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,6-trimethylnaphthalene
Role
alias
Source
TCMBank
Preferred
No
Name
829-26-5
Role
alias
Source
HERB_v2
Preferred
No
Name
829-26-5
Role
alias
Source
TCMBank
Preferred
No
Name
829-26-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-17611
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-17611
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-17611
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID8061189
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID8061189
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 212-588-8
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 212-588-8
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 212-588-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C13H14/c1-9-4-5-12-7-10(2)11(3)8-13(12)6-9/h4-8H,1-3H
Role
alias
Source
TCMBank
Preferred
No
Name
Maybridge1_004328
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 11848
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 11848
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 11848
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naphthalene, 2,3,6-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphthalene, 2,3,6-trimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Naphthalene, 2,3,6-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naphthalene, 2,3,6-trimethyl- (8CI)(9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-0WHV15633Q
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-0WHV15633Q
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,3,6-Trimethyl-naphthalene0WHV15633Q829-26-5AI3-17611DTXSID8061189EINECS 212-588-8InChI=1/C13H14/c1-9-4-5-12-7-10(2)11(3)8-13(12)6-9/h4-8H,1-3HMaybridge1_004328NSC 11848Naphthalene, 2,3,6-trimethyl-Naphthalene, 2,3,6-trimethyl- (8CI)(9CI)UNII-0WHV15633Q
Cross References
Trusted external identifiers retained for this final record.
Cas
829-26-5
Herb
HBIN003934
Tcmsp
MOL012628
Sym Map
SMIT13368
Tcm Id
8965
Pub Chem
13237
Tcmbank
TCMBANKIN028491
Etcm Ingredient
2,3,6-Trimethyl-naphthalene
Itcmdb Generated
ITX-INGREDIENT-D863F431A2AA
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C13H14/c1-9-4-5-12-7-10(2)11(3)8-13(12)6-9/h4-8H,1-3H3
Mol Wt
170.255
Cas Id
829-26-5
Smiles
CC1=CC2=C(C=C1)C=C(C(=C2)C)C
Mol Log P
3.765060000000003
Version
v1,v2
In Ch Ikey
UNBZRJCHIWTUHB-UHFFFAOYSA-N
Ob Score
20.27420.2744928720.274493
Suppress
0
Num Hdonors
0
Drug Likeness
0.564
Num Hacceptors
0
Isomeric Smiles
CC1=CC2=C(C=C1)C=C(C(=C2)C)C
Molecule Weight
170.27
Canonical Smiles
CC1=CC2=C(C=C1)C=C(C(=C2)C)C
Herb Alias Names
829-26-5Naphthalene, 2,3,6-trimethyl-UNII-0WHV15633Q0WHV15633QEINECS 212-588-8NSC 11848NSC-11848AI3-17611DTXSID8061189
Molecular Weight
170.110
Molecular Weight
170.25
Molecular Formula
C13H14
Molecular Formula
C13H14
Molecular Formula
C13H14
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.890
Quantitative Estimate Of Drug Likeness（Qed）
0.564