Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39037
- Core Entity Id
- 70041
- Source Entity Count
- 1
- Preferred Name
- 1,7-dimethylnaphthalene
- Name En
- Pubchem Id
- 11326
- Smiles Canonical
- CC1=CC2=C(C=CC=C2C=C1)C
- Molecular Formula
- C12H12
- Molecular Weight
- 156.2280
- Inchikey
- SPUWFVKLHHEKGV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H12/c1-9-6-7-11-5-3-4-10(2)12(11)8-9/h3-8H,1-2H3
- Isomeric Smiles
- CC1=CC2=C(C=CC=C2C=C1)C
- Cas Id
- 575-37-1
- Ob Score
- 20.8276
- 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
1,7-Dimethylnaphthalene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,7-Dimethylnaphthalene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,7-Dimethylnaphthalene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,7-dimethylnaphthalene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,7-dimethylnaphthalene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,7-DMN
Role
alias
Source
HERB_v2
Preferred
No
Name
1,7-DMN
Role
alias
Source
itcmdb_public
Preferred
No
Name
575-37-1
Role
alias
Source
HERB_v2
Preferred
No
Name
575-37-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:48612
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:48612
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 209-382-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 209-382-5
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 60773
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-60773
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naphthalene, 1,7-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphthalene, 1,7-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
TRF323Y1QW
Role
alias
Source
HERB_v2
Preferred
No
Name
TRF323Y1QW
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-TRF323Y1QW
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-TRF323Y1QW
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,7-DMN575-37-1CHEBI:48612EINECS 209-382-5NSC 60773NSC-60773Naphthalene, 1,7-dimethyl-TRF323Y1QWUNII-TRF323Y1QW
Cross References
Trusted external identifiers retained for this final record.
Cas
575-37-1
Herb
HBIN002029HBIN002030
Npass
NPC39799
Tcmid
4047640477
Tcmsp
MOL008307
Sym Map
SMIT09615
Pub Chem
11326
Tcmbank
TCMBANKIN059951
Etcm Ingredient
1,7-Dimethylnaphthalene
Itcmdb Generated
ITX-INGREDIENT-F1AED9E3E070
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C12H12/c1-9-6-7-11-5-3-4-10(2)12(11)8-9/h3-8H,1-2H3
Mol Wt
156.228
Cas Id
575-37-1
Smiles
CC1=CC2=C(C=CC=C2C=C1)C
Mol Log P
3.456640000000002
Version
v1,v2
In Ch Ikey
SPUWFVKLHHEKGV-UHFFFAOYSA-N
Ob Score
20.82763720.8276370120.828
Suppress
0
Num Hdonors
0
Drug Likeness
0.548
Num Hacceptors
0
Isomeric Smiles
CC1=CC2=C(C=CC=C2C=C1)C
Molecule Weight
156.24
Canonical Smiles
CC1=CC2=C(C=CC=C2C=C1)C
Herb Alias Names
575-37-1Naphthalene, 1,7-dimethyl-1,7-DMNUNII-TRF323Y1QWTRF323Y1QWCHEBI:48612EINECS 209-382-5NSC 60773NSC-60773
Molecular Weight
156.090
Molecular Weight
156.22 g/mol
Molecular Formula
C12H12
Molecular Formula
C12H12
Molecular Formula
C12H12
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.509
Quantitative Estimate Of Drug Likeness（Qed）
0.548