Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 5Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2233
- Core Entity Id
- 5670
- Source Entity Count
- 1
- Preferred Name
- 2-methylnaphthalene
- Name En
- Pubchem Id
- 7055
- Smiles Canonical
- CC1=CC2=CC=CC=C2C=C1
- Molecular Formula
- C11H10
- Molecular Weight
- 142.2010
- Inchikey
- QIMMUPPBPVKWKM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3
- Isomeric Smiles
- CC1=CC2=CC=CC=C2C=C1
- Cas Id
- 91-57-6
- Ob Score
- 33.6853
- Mol Logp
- 3.1482
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Methylnaphthalene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Methylnaphthalene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-methylnaphthalene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-methylnaphthalene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-methylnaphthalene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-methyl-naphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methyl-naphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
91-57-6
Role
alias
Source
HERB_v2
Preferred
No
Name
91-57-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL195895
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL195895
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naphthalene, 2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphthalene, 2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naphthalene, beta-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphthalene, beta-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
S8MCX3C16H
Role
alias
Source
HERB_v2
Preferred
No
Name
S8MCX3C16H
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Methylnaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Methylnaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-methyl naphthalenes
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-methyl naphthalenes
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-methyl-naphthalene91-57-6CHEMBL195895Naphthalene, 2-methyl-Naphthalene, beta-methyl-S8MCX3C16Hbeta-Methylnaphthalenebeta-methyl naphthalenes
Cross References
Trusted external identifiers retained for this final record.
Cas
7419-61-691-57-6
Herb
HBIN006072HBIN006073HBIN036318
Npass
NPC280135
Tcmid
2476524989343523869040361
Tcmsp
MOL005483
Sym Map
SMIT02373SMIT02477SMIT07235
Tcm Id
8556
Pub Chem
7055
Tcmbank
TCMBANKIN059955
Etcm Ingredient
2-Methylnaphthalene
Itcmdb Generated
ITX-INGREDIENT-390B4E9CF283
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3
Mol Wt
142.201
Cas Id
91-57-6
Smiles
CC1=CC2=CC=CC=C2C=C1
Mol Log P
3.148220000000002
Version
v1,v2
In Ch Ikey
QIMMUPPBPVKWKM-UHFFFAOYSA-N
Ob Score
33.68526746
Suppress
1
Num Hdonors
0
Drug Likeness
0.53
Num Hacceptors
0
Isomeric Smiles
CC1=CC2=CC=CC=C2C=C1
Molecule Weight
142.2|142.21
Canonical Smiles
CC1=CC2=CC=CC=C2C=C1
Herb Alias Names
91-57-6beta-MethylnaphthaleneNaphthalene, 2-methyl-.beta.-MethylnaphthaleneNaphthalene, beta-methyl-2-methyl-naphthalenebeta-methyl naphthalenesS8MCX3C16HCHEMBL195895
Molecular Weight
142.080
Molecular Weight
142.2g/mol
Molecule Formula
C11H10
Molecular Formula
C11H10
Molecular Formula
C11H10
Molecular Formula
C11H10
Num Rotatable Bonds
0
Link Ingredient Id
2373.0
Fda Maximum Daily Dose (Fdamdd)
0.203
Quantitative Estimate Of Drug Likeness（Qed）
0.530