EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V85UOV8788
EPA CompTox	DTXSID70201183

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V85UOV8788

EPA CompTox

DTXSID70201183


InChI Key	ACMLKANOGIVEPB-UHFFFAOYSA-N
Smiles	OC(=O)c1cc2c(oc1=O)cccc2
InChI	InChI=1S/C10H6O4/c11-9(12)7-5-6-3-1-2-4-8(6)14-10(7)13/h1-5H,(H,11,12)

InChI Key

ACMLKANOGIVEPB-UHFFFAOYSA-N

Smiles

OC(=O)c1cc2c(oc1=O)cccc2

InChI

InChI=1S/C10H6O4/c11-9(12)7-5-6-3-1-2-4-8(6)14-10(7)13/h1-5H,(H,11,12)

Property Name	Value
Molecular Formula	C10H6O4
Molecular Weight	190.03
AlogP	1.49
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	67.51
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H6O4

Molecular Weight

190.03

AlogP

1.49

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

67.51

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	531-81-7
NORMAN SUSDAT
FDA SRS	V85UOV8788
PubChem	10752
ChemSpider	10298.0

Resources

Reference

CAS NUMBER

531-81-7

NORMAN SUSDAT

FDA SRS

V85UOV8788

PubChem

10752

ChemSpider

10298.0

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

COUMARIN-3-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References