EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4482BZC72D
EPA CompTox	DTXSID1060714

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4482BZC72D

EPA CompTox

DTXSID1060714


InChI Key	OUDFNZMQXZILJD-UHFFFAOYSA-N
Smiles	Cc1oc(C=O)cc1
InChI	InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3

InChI Key

OUDFNZMQXZILJD-UHFFFAOYSA-N

Smiles

Cc1oc(C=O)cc1

InChI

InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3

Property Name	Value
Molecular Formula	C6H6O2
Molecular Weight	110.04
AlogP	1.4
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	30.21
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C6H6O2

Molecular Weight

110.04

AlogP

1.4

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

30.21

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	620-02-0
NORMAN SUSDAT
FDA SRS	4482BZC72D
PubChem	12097
ChemSpider	11600.0

Resources

Reference

CAS NUMBER

620-02-0

NORMAN SUSDAT

FDA SRS

4482BZC72D

PubChem

12097

ChemSpider

11600.0

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

2-FURANCARBOXALDEHYDE, 5-METHYL-

Structure

Physicochemical Descriptors

Cross References