Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 6Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1283
- Core Entity Id
- 4619
- Source Entity Count
- 1
- Preferred Name
- 2,6-dimethylnaphthalene
- Name En
- Pubchem Id
- 11387
- Smiles Canonical
- CC1=CC2=C(C=C1)C=C(C=C2)C
- Molecular Formula
- C12H12
- Molecular Weight
- 156.2280
- Inchikey
- YGYNBBAUIYTWBF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3
- Isomeric Smiles
- CC1=CC2=C(C=C1)C=C(C=C2)C
- Cas Id
- 581-42-0
- Ob Score
- 19.2150
- Mol Logp
- 3.4566
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,6-Dimethylnaphthalene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,6-Dimethylnaphthalene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,6-Dimethylnaphthalene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,6-dimethylnaphthalene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,6-dimethylnaphthalene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,6-DMN
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-DMN
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Dimethyl-naphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Dimethyl-naphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
581-42-0
Role
alias
Source
HERB_v2
Preferred
No
Name
581-42-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
76U29QW3FM
Role
alias
Source
HERB_v2
Preferred
No
Name
76U29QW3FM
Role
alias
Source
itcmdb_public
Preferred
No
Name
96789-56-9
Role
alias
Source
HERB_v2
Preferred
No
Name
96789-56-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
C12H12
Role
alias
Source
HERB_v2
Preferred
No
Name
C12H12
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL194983
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL194983
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00004120
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00004120
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naphthalene, 2,6-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphthalene, 2,6-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,6-DMN2,6-Dimethyl-naphthalene581-42-076U29QW3FM96789-56-9C12H12CHEMBL194983MFCD00004120Naphthalene, 2,6-dimethyl-
Cross References
Trusted external identifiers retained for this final record.
Cas
581-42-0
Herb
HBIN004932
Npass
NPC193578
Tcmid
2378740480
Tcmsp
MOL008767
Sym Map
SMIT09992SMIT18438
Pub Chem
11387
Tcmbank
TCMBANKIN059945
Etcm Ingredient
2,6-Dimethylnaphthalene
Itcmdb Generated
ITX-INGREDIENT-5C7AEF475D82
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3
Mol Wt
156.228
Cas Id
581-42-0
Smiles
CC1=CC2=C(C=C1)C=C(C=C2)C
Mol Log P
3.456640000000002
Version
v1,v2
In Ch Ikey
YGYNBBAUIYTWBF-UHFFFAOYSA-N
Ob Score
19.214982819.21498319.215
Suppress
0
Num Hdonors
0
Drug Likeness
0.548
Num Hacceptors
0
Isomeric Smiles
CC1=CC2=C(C=C1)C=C(C=C2)C
Molecule Weight
156.24
Canonical Smiles
CC1=CC2=C(C=C1)C=C(C=C2)C
Herb Alias Names
581-42-0Naphthalene, 2,6-dimethyl-2,6-DMN2,6-Dimethyl-naphthaleneC12H12MFCD0000412076U29QW3FMCHEMBL19498396789-56-9
Molecular Weight
156.090
Molecular Weight
156.22
Molecular Formula
C12H12
Molecular Formula
C12H12
Molecular Formula
C12H12
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.667
Quantitative Estimate Of Drug Likeness（Qed）
0.548