Relationship Network
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1367
- Core Entity Id
- 4712
- Source Entity Count
- 1
- Preferred Name
- 2,7-dimethylnaphthalene
- Name En
- Pubchem Id
- 11396
- Smiles Canonical
- CC1=CC2=C(C=C1)C=CC(=C2)C
- Molecular Formula
- C12H12
- Molecular Weight
- 156.2280
- Inchikey
- LRQYSMQNJLZKPS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H12/c1-9-3-5-11-6-4-10(2)8-12(11)7-9/h3-8H,1-2H3
- Isomeric Smiles
- CC1=CC2=C(C=C1)C=CC(=C2)C
- Cas Id
- 582-16-1
- Ob Score
- 20.4038
- 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
2,7-Dimethylnaphthalene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,7-Dimethylnaphthalene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,7-Dimethylnaphthalene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,7-Dimethylnaphthalene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,7-dimethylnaphthalene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,7-dimethylnaphthalene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,7-DMN
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,7-DMN
Role
alias
Source
HERB_v2
Preferred
No
Name
2,7-dimethyl-naphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,7-dimethyl-naphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
279919_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
582-16-1
Role
alias
Source
TCMBank
Preferred
No
Name
582-16-1
Role
alias
Source
HERB_v2
Preferred
No
Name
582-16-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-17610
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:48632
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:48632
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 209-477-1
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 209-477-1
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 209-477-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00004121
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00004121
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC36851
Role
alias
Source
TCMBank
Preferred
No
Name
Naphthalene, 2,7-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphthalene, 2,7-dimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Naphthalene, 2,7-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naphthalene, 2,7-dimethyl- (8CI)(9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
ON63XH5BQ4
Role
alias
Source
HERB_v2
Preferred
No
Name
ON63XH5BQ4
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-ON63XH5BQ4
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-ON63XH5BQ4
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,7-DMN2,7-dimethyl-naphthalene279919_ALDRICH582-16-1AI3-17610CHEBI:48632EINECS 209-477-1MFCD00004121NSC36851Naphthalene, 2,7-dimethyl-Naphthalene, 2,7-dimethyl- (8CI)(9CI)ON63XH5BQ4UNII-ON63XH5BQ4
Cross References
Trusted external identifiers retained for this final record.
Cas
582-16-1
Herb
HBIN005027
Tcmsp
MOL006110
Sym Map
SMIT07780
Pub Chem
11396
Tcmbank
TCMBANKIN024622
Etcm Ingredient
2,7-Dimethylnaphthalene
Itcmdb Generated
ITX-INGREDIENT-27234A346ED9
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C12H12/c1-9-3-5-11-6-4-10(2)8-12(11)7-9/h3-8H,1-2H3
Mol Wt
156.228
Cas Id
582-16-1
Smiles
CC1=CC2=C(C=C1)C=CC(=C2)C
Mol Log P
3.456640000000002
Version
v1,v2
In Ch Ikey
LRQYSMQNJLZKPS-UHFFFAOYSA-N
Ob Score
20.4037520.403750320.404
Suppress
0
Num Hdonors
0
Drug Likeness
0.548
Num Hacceptors
0
Isomeric Smiles
CC1=CC2=C(C=C1)C=CC(=C2)C
Molecule Weight
156.24
Canonical Smiles
CC1=CC2=C(C=C1)C=CC(=C2)C
Herb Alias Names
582-16-1Naphthalene, 2,7-dimethyl-2,7-dimethyl-naphthalene2,7-DMNUNII-ON63XH5BQ4ON63XH5BQ4MFCD00004121CHEBI:48632EINECS 209-477-1
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)
0.624
Quantitative Estimate Of Drug Likeness（Qed）
0.548