EcoDrugPlus


Synonyms	5-(hydroxymethyl)-2-furaldehyde 5-(hydroxymethyl)-2-furfural 5-hydroxymethyl-2-furfuraldehyde Aes-103 NSC-40738
Status
Molecule Category	Free-form
UNII	70ETD81LF0
EPA CompTox	DTXSID3030428

Synonyms

5-(hydroxymethyl)-2-furaldehyde

5-(hydroxymethyl)-2-furfural

5-hydroxymethyl-2-furfuraldehyde

Aes-103

NSC-40738

Status

Molecule Category

Free-form

UNII

70ETD81LF0

EPA CompTox

DTXSID3030428


InChI Key	NOEGNKMFWQHSLB-UHFFFAOYSA-N
Smiles	O=Cc1ccc(CO)o1
InChI	InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2

InChI Key

NOEGNKMFWQHSLB-UHFFFAOYSA-N

Smiles

O=Cc1ccc(CO)o1

InChI

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

Property Name	Value
Molecular Formula	C6H6O3
Molecular Weight	126.11
AlogP	0.58
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	50.44
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C6H6O3

Molecular Weight

126.11

AlogP

0.58

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

50.44

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

9.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	-	13-90
Rattus norvegicus	-	-	-	-	3.4

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

13-90

Rattus norvegicus

3.4

Resources	Reference
ChEBI	412516
ChEMBL	CHEMBL185885
DrugBank	DB12298
FDA SRS	70ETD81LF0
Human Metabolome Database	HMDB0034355
Guide to Pharmacology	10939
KEGG	C11101
PDB	FUX
PubChem	237332
SureChEMBL	SCHEMBL19176
ZINC	ZINC000000900788

Resources

Reference

ChEBI

ChEMBL

DrugBank

FDA SRS

Human Metabolome Database

HMDB0034355

Guide to Pharmacology

KEGG

PDB

PubChem

SureChEMBL

ZINC

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

AES-103

Structure

Physicochemical Descriptors

Pharmacology

Cross References