Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1992
- Core Entity Id
- 5403
- Source Entity Count
- 1
- Preferred Name
- 2-hydroxyacetylfuran
- Name En
- Pubchem Id
- 519466
- Smiles Canonical
- C1=COC(=C1)C(=O)CO
- Molecular Formula
- C6H6O3
- Molecular Weight
- 126.1110
- Inchikey
- RSZZMVPSHLKFQY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2
- Isomeric Smiles
- C1=COC(=C1)C(=O)CO
- Cas Id
- Ob Score
- Mol Logp
- 0.4546
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-hydroxyacetylfuran
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-hydroxyacetylfuran
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-hydroxyacetylfuran
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-(2-Furyl)-2-hydroxyethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2-Furyl)-2-hydroxyethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(furan-2-yl)-2-hydroxyethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(furan-2-yl)-2-hydroxyethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
17678-19-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
17678-19-2
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(Hydroxyacetyl)furan
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(Hydroxyacetyl)furan
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Furyl hydroxymethyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Furyl hydroxymethyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
9U7H4P11RD
Role
alias
Source
HERB_v2
Preferred
No
Name
9U7H4P11RD
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethanone, 1-(2-furanyl)-2-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanone, 1-(2-furanyl)-2-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Furyl hydroxymethyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Furyl hydroxymethyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD02181128
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD02181128
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-9U7H4P11RD
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-9U7H4P11RD
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(2-Furyl)-2-hydroxyethanone1-(furan-2-yl)-2-hydroxyethanone17678-19-22-(Hydroxyacetyl)furan2-Furyl hydroxymethyl ketone9U7H4P11RDEthanone, 1-(2-furanyl)-2-hydroxy-Furyl hydroxymethyl ketoneMFCD02181128UNII-9U7H4P11RD
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005774
Tcmid
37399
Pub Chem
519466
Tcmbank
TCMBANKIN026415
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2
Mol Wt
126.111
Smiles
C1=COC(=C1)C(=O)CO
Mol Log P
0.4545999999999999
In Ch Ikey
RSZZMVPSHLKFQY-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.585
Num Hacceptors
3
Isomeric Smiles
C1=COC(=C1)C(=O)CO
Canonical Smiles
C1=COC(=C1)C(=O)CO
Herb Alias Names
17678-19-2Furyl hydroxymethyl ketone2-Furyl hydroxymethyl ketone1-(furan-2-yl)-2-hydroxyethanoneEthanone, 1-(2-furanyl)-2-hydroxy-1-(2-Furyl)-2-hydroxyethanone2-(Hydroxyacetyl)furanUNII-9U7H4P11RDMFCD021811289U7H4P11RD
Molecular Weight
126.11 g/mol
Molecular Formula
C6H6O3
Molecular Formula
C6H6O3
Num Rotatable Bonds
2