Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38469
- Core Entity Id
- 64996
- Source Entity Count
- 1
- Preferred Name
- 1,4,6-trimethyl-naphthalene
- Name En
- Pubchem Id
- 16479
- Smiles Canonical
- CC1=CC2=C(C=CC(=C2C=C1)C)C
- Molecular Formula
- C13H14
- Molecular Weight
- 170.2550
- Inchikey
- VGKRZAKNKJAKDN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H14/c1-9-4-7-12-10(2)5-6-11(3)13(12)8-9/h4-8H,1-3H3
- Isomeric Smiles
- CC1=CC2=C(C=CC(=C2C=C1)C)C
- Cas Id
- Ob Score
- 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
1,4,6-Trimethyl-Naphthalene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1,4,6-Trimethyl-Naphthalene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,4,6-Trimethylnaphthalene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,4,6-trimethyl-naphthalene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,4,6-trimethyl-naphthalene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,4,6-trimethyl-naphthalene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,4,6-TRIMETHYLNAPHTHALENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4,6-TRIMETHYLNAPHTHALENE
Role
alias
Source
HERB_v2
Preferred
No
Name
2131-42-2
Role
alias
Source
HERB_v2
Preferred
No
Name
2131-42-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10175576
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10175576
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 218-357-8
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 218-357-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 91460
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-91460
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphthalene, 1,4,6-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphthalene, 1,4,6-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
QZR768DQFJ
Role
alias
Source
HERB_v2
Preferred
No
Name
QZR768DQFJ
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-QZR768DQFJ
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-QZR768DQFJ
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,4,6-Trimethylnaphthalene2131-42-2DTXSID10175576EINECS 218-357-8NSC 91460NSC-91460Naphthalene, 1,4,6-trimethyl-QZR768DQFJUNII-QZR768DQFJ
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001338
Tcmid
41380
Sym Map
SMIT20125
Pub Chem
16479
Tcmbank
TCMBANKIN008372
Etcm Ingredient
1,4,6-Trimethylnaphthalene
Itcmdb Generated
ITX-INGREDIENT-523ED19F9A50ITX-INGREDIENT-5ECAF9A0997F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C13H14/c1-9-4-7-12-10(2)5-6-11(3)13(12)8-9/h4-8H,1-3H3
Mol Wt
170.255
Smiles
CC1=CC2=C(C=CC(=C2C=C1)C)C
Mol Log P
3.765060000000003
Version
v2
In Ch Ikey
VGKRZAKNKJAKDN-UHFFFAOYSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.564
Num Hacceptors
0
Isomeric Smiles
CC1=CC2=C(C=CC(=C2C=C1)C)C
Canonical Smiles
CC1=CC2=C(C=CC(=C2C=C1)C)C
Herb Alias Names
1,4,6-TRIMETHYLNAPHTHALENE2131-42-2Naphthalene, 1,4,6-trimethyl-QZR768DQFJUNII-QZR768DQFJNSC-91460DTXSID10175576EINECS 218-357-8NSC 91460NSC91460
Molecular Weight
170.110
Molecular Weight
170.25 g/mol
Molecular Formula
C13H14
Molecular Formula
C13H14
Molecular Formula
C13H14
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.810
Quantitative Estimate Of Drug Likeness（Qed）
0.564