EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5JP68392HM
EPA CompTox	DTXSID90196047

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5JP68392HM

EPA CompTox

DTXSID90196047


InChI Key	BNYIQEFWGSXIKQ-UHFFFAOYSA-N
Smiles	Cc1c(occ1)C(=O)O
InChI	InChI=1S/C6H6O3/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H,7,8)

InChI Key

BNYIQEFWGSXIKQ-UHFFFAOYSA-N

Smiles

Cc1c(occ1)C(=O)O

InChI

InChI=1S/C6H6O3/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H,7,8)

Property Name	Value
Molecular Formula	C6H6O3
Molecular Weight	126.03
AlogP	1.29
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	50.44
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C6H6O3

Molecular Weight

126.03

AlogP

1.29

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

50.44

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	4412-96-8
NORMAN SUSDAT
FDA SRS	5JP68392HM
PubChem	78127
ChemSpider	70504.0

Resources

Reference

CAS NUMBER

4412-96-8

NORMAN SUSDAT

FDA SRS

5JP68392HM

PubChem

78127

ChemSpider

70504.0

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

3-METHYL-2-FUROIC ACID

Structure

Physicochemical Descriptors

Cross References