EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C2XFE1JTO5
EPA CompTox	DTXSID60181864

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C2XFE1JTO5

EPA CompTox

DTXSID60181864


InChI Key	VYSRZETUSAOIMP-UHFFFAOYSA-N
Smiles	OC(=O)Cc1ccco1
InChI	InChI=1S/C6H6O3/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)

InChI Key

VYSRZETUSAOIMP-UHFFFAOYSA-N

Smiles

OC(=O)Cc1ccco1

InChI

InChI=1S/C6H6O3/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)

Property Name	Value
Molecular Formula	C6H6O3
Molecular Weight	126.03
AlogP	0.91
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	50.44
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C6H6O3

Molecular Weight

126.03

AlogP

0.91

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

50.44

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	2745-26-8
NORMAN SUSDAT
FDA SRS	C2XFE1JTO5
PubChem	75974
ChemSpider	63470.0

Resources

Reference

CAS NUMBER

2745-26-8

NORMAN SUSDAT

FDA SRS

C2XFE1JTO5

PubChem

75974

ChemSpider

63470.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

FURAN-2-ACETIC ACID

Structure

Physicochemical Descriptors

Cross References