Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 5Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 922
- Core Entity Id
- 4219
- Source Entity Count
- 1
- Preferred Name
- 2,5-dimethylfuran
- Name En
- Pubchem Id
- 12266
- Smiles Canonical
- CC1=CC=C(O1)C
- Molecular Formula
- C6H8O
- Molecular Weight
- 96.1290
- Inchikey
- GSNUFIFRDBKVIE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H3
- Isomeric Smiles
- CC1=CC=C(O1)C
- Cas Id
- 625-86-5
- Ob Score
- 51.6010
- Mol Logp
- 1.8964
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,5-Dimethylfuran
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,5-Dimethylfuran
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,5-Dimethylfuran
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,5-dimethyl-furan
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,5-dimethylfuran
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,5-dimethylfuran
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
177717_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
2,5-Dimethylfuran-d6
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-Dimethylfuran-d6
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Dimethylfurane
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Dimethylfurane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-dimethyl-furan
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-dimethyl-furan
Role
alias
Source
HERB_v2
Preferred
No
Name
40290_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
625-86-5
Role
alias
Source
HERB_v2
Preferred
No
Name
625-86-5
Role
alias
Source
TCMBank
Preferred
No
Name
625-86-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-21212
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3158
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:89052
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:89052
Role
alias
Source
itcmdb_public
Preferred
No
Name
DR5HL9OJ7Y
Role
alias
Source
HERB_v2
Preferred
No
Name
DR5HL9OJ7Y
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID7022093
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID7022093
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 210-914-3
Role
alias
Source
TCMBank
Preferred
No
Name
Furan, 2,5-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Furan, 2,5-dimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Furan, 2,5-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00003250
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00003250
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00091694-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC6220
Role
alias
Source
TCMBank
Preferred
No
Name
W410601_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: T5OJ B1 E1
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01693339
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,5-dimethyl-furan177717_ALDRICH2,5-Dimethylfuran-d62,5-Dimethylfurane40290_FLUKA625-86-5AI3-21212CCRIS 3158CHEBI:89052DR5HL9OJ7YDTXSID7022093EINECS 210-914-3Furan, 2,5-dimethyl-InChI=1/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2HMFCD00003250NCGC00091694-01NSC6220W410601_ALDRICHWLN: T5OJ B1 E1ZINC01693339
Cross References
Trusted external identifiers retained for this final record.
Cas
625-86-5
Herb
HBIN004656
Npass
NPC233791
Tcmsp
MOL008443
Sym Map
SMIT09735
Pub Chem
12266
Tcmbank
TCMBANKIN000855
Etcm Ingredient
2,5-dimethyl-furan
Itcmdb Generated
ITX-INGREDIENT-0ECFC512C072
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H3
Mol Wt
96.129
Cas Id
625-86-5
Smiles
CC1=CC=C(O1)C
Mol Log P
1.89644
Version
v1,v2
In Ch Ikey
GSNUFIFRDBKVIE-UHFFFAOYSA-N
Ob Score
51.60151.601223651.601224
Suppress
0
Num Hdonors
0
Drug Likeness
0.48
Num Hacceptors
1
Isomeric Smiles
CC1=CC=C(O1)C
Molecule Weight
96.14
Canonical Smiles
CC1=CC=C(O1)C
Herb Alias Names
625-86-5Furan, 2,5-dimethyl-2,5-Dimethylfurane2,5-dimethyl-furanMFCD00003250DR5HL9OJ7Y2,5-Dimethylfuran-d6DTXSID7022093CHEBI:89052
Molecular Weight
96.060
Molecular Weight
96.13
Molecular Formula
C6H8O
Molecular Formula
C6H8O
Molecular Formula
C6H8O
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.034
Quantitative Estimate Of Drug Likeness（Qed）
0.480