DICL_CP_0307430 - DICL Database

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0307430

PubChem CID

237332

Molecular Formula

C₆H₆O₃

Molecular Weight

126.111 g/mol

Synonyms/Alias

[5-HYDROXYMETHYLFURFURAL; 67-47-0; 5-Hydroxymethyl-2-furaldehyde; 5-(hydroxymethyl)furan-2-carbaldehyde; 5-(Hydroxymethyl)furfural; 5-(Hydroxymethyl)-2-furaldehyde; Hydroxymethylfurfural; 5-(Hydroxyme...[5-HYDROXYMETHYLFURFURAL; 67-47-0; 5-Hydroxymethyl-2-furaldehyde; 5-(hydroxymethyl)furan-2-carbaldehyde; 5-(Hydroxymethyl)furfural; 5-(Hydroxymethyl)-2-furaldehyde; Hydroxymethylfurfural; 5-(Hydroxymethyl)-2-furfural; 5-Oxymethylfurfurole; 5-Hydroxymethylfuraldehyde; Hydroxymethylfurfurole; 5-(Hydroxymethyl)-2-furancarbonal; 5-Hydroxymethylfuran-2-aldehyde; Hydroxymethylfurfuraldehyde; 5-Hydroxymethyl-2-formylfuran; Hydroxymethylfurfuralaldehyde; 2-Hydroxymethyl-5-furfural; 5-Hydroxymethyl-2-furfural; 2-Furancarboxaldehyde; 5-(hydroxymethyl)-; 5-(Hydroxymethyl)-2-furfuraldehyde; 5-Hydroxymethylfurfuraldehyde; 5-(Hydroxymethyl)-2-furancarboxaldehyde; 5-(Hyddroxymethyl)furfurole; Aes-103; HMF; NSC-40738; 5-Hydroxymethyl-2-furancarboxaldehyde; 5-HYDROXYMETHYL-FURFURAL; 5-HMF; 2-Furaldehyde; 5-(hydroxymethyl)-; 5-Hydroxymethyl-2-furfuraldehyde; CHEBI:412516; 5-(Hydroxymethyl)furan-2-aldehyde; 5-Hydroxymethyl-2-furancarbaldehyde; MFCD00003234; NSC 40738; 5-(Hydroxymethyl)furfurole; 70ETD81LF0; DTXSID3030428; 5-(Hydroxymethyl)-2-formylfuran; 5-Hydroxymethyl-furan-2-carbaldehyde; 5-hydroxymethyl furfural; DTXCID1010428; CAS-67-47-0; CCRIS 3160; EINECS 200-654-9; Aes 103; BRN 0110889; UNII-70ETD81LF0; HSDB 7982; 5-methylolfurfural; 5-(Hydroxymethyl)furan-2-carboxaldehyde; 5hydroxymethyl_furfural; 5-Hydrxoymethylfurfural; 5-formylfurfuryl alcohol; 5HMF; 5-hydroxy methyl furfural; Epitope ID:136033; 5-Hydroxymethyl furaldehyde; CBiol_000485; SCHEMBL19176; 5-18-01-00130 (Beilstein Handbook Reference); MLS002454379; 2-formyl-5-hydroxymethylfuran; CHEMBL185885; QSPL 022; GTPL10939; HYDROXYMETHYLFURFURAL; 5-; 5-hydroxymethylfuran-2-carbaldehyde; BCP31207; CS-D1116; HY-Y0051; NSC40738; Tox21_201892; Tox21_303551; BBL100102; BDBM50487911; GEO-01528; ICCB3_000133; s3772; STL451297; 5-Hydroxymethyl-2-furaldehyde; 99%; 5-(hydroxymethyl)-2-furfural (HMF); AKOS005166879; AC-1262; CCG-266098; DB12298; GS-3074; 5-(hydroxymethyl)-furan-2-carbaldehyde; NCGC00091513-01; NCGC00091513-02; NCGC00257266-01; NCGC00259441-01; 5-(hydroxymethyl)-2-furan-carboxaldehyde; 5-(Hydroxymethyl)furfural; >=99%; FG; SMR000393981; SY010869; 5-(hydroxy methyl) 2-furan-carboxaldehyde; DB-007058; A9037; AM20100616; H0269; NS00014938; 5-(HYDROXYMETHYL)-2-FURALDEHYDE [MI]; EN300-82764; 5-(Hydroxymethyl)furfural; analytical standard; Q414606; Q-200545; 5-Hydroxymethylfurfural; 5-Hydroxymethyl-2-furaldehyde; 801 - Honey essential composition and quality factors; 5-hydroxymethylfurfural; 5-(hydroxymethyl)-2-furaldehyde; F2191-0155; Z1238542812; 5-(hydroxymethyl)furan-2-carbaldehyde;5-(Hydroxymethyl)furfural; InChI=1/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3;8H;4H; FC-801-QC sample 801 - Essential composition and quality factors - Honey; GLUCOSAMINE SULFATE POTASSIUM CHLORIDE IMPURITY E [ EP IMPURITY]]

InChI Key

NOEGNKMFWQHSLB-UHFFFAOYSA-N

InChI

InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2

IUPAC Name

5-(hydroxymethyl)furan-2-carbaldehyde

CAS Number

67-47-0

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

15 15 0 0 0 0 0 0 0 0999 V2000
0.0001 -1.2948 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6910 -0.2066 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1452 0.754...

Download SDF File (1322 bytes)

Experimental Data

Activity Data

Target Ion Channel

Aquaporin-1

Uniprot Accession Number

P29972

Function

Blocker

Species

Homo sapiens (Human)

IC₅₀

IC₅₀: 430 nM

EC₅₀

N/A (Not available)

K_i

N/A (Not available)

K_d

N/A (Not available)

Inhibition

N/A (Not available)

Experimental Conditions

Not mention

Holding Potential

−110 to 60 mV mV

Temperature

Not mention

Test Method

Patch-clamping

Test Species

Xenopus laevis oocyte

Binding Information

Binding Site

Transmembrane domain

Binding Site Residue

Not specified

Disease Information

Related Disease

Not specified

References

DOI

10.1124/mol.119.119172

URL

N/A (Not available)

PMID

32434851

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

0.5844

Complexity

30.0183

TPSA (Å²)

50.44

H-Bond Donors

H-Bond Acceptors

Ring Count

New Search

Molecular Details

Basic Molecular Information

Basic Information

Structure Information

Chemical Structure Visualization

Experimental Data

Activity Data

Experimental Conditions

Binding Information

Disease Information

References

Computed Properties