EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CD1IB488KN
EPA CompTox	DTXSID30212977

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CD1IB488KN

EPA CompTox

DTXSID30212977


InChI Key	CNTHHNPBADVTRY-UHFFFAOYSA-N
Smiles	Cc1cc(C(=O)O)c(C)o1
InChI	InChI=1S/C7H8O3/c1-4-3-6(7(8)9)5(2)10-4/h3H,1-2H3,(H,8,9)

InChI Key

CNTHHNPBADVTRY-UHFFFAOYSA-N

Smiles

Cc1cc(C(=O)O)c(C)o1

InChI

InChI=1S/C7H8O3/c1-4-3-6(7(8)9)5(2)10-4/h3H,1-2H3,(H,8,9)

Property Name	Value
Molecular Formula	C7H8O3
Molecular Weight	140.05
AlogP	1.59
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	50.44
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H8O3

Molecular Weight

140.05

AlogP

1.59

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

50.44

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	636-44-2
NORMAN SUSDAT
FDA SRS	CD1IB488KN
PubChem	69465
ChemSpider	62672.0

Resources

Reference

CAS NUMBER

636-44-2

NORMAN SUSDAT

FDA SRS

CD1IB488KN

PubChem

69465

ChemSpider

62672.0

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...

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Last update: Monday, 3 November 2025

2,5-DIMETHYL-3-FUROIC ACID

Structure

Physicochemical Descriptors

Cross References