EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M4D4FN4D8Y
EPA CompTox	DTXSID50146780

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M4D4FN4D8Y

EPA CompTox

DTXSID50146780


InChI Key	QUZPSMZNTIBYAS-UHFFFAOYSA-N
Smiles	OC(=O)CCC(=O)OOC(=O)c1ccccc1
InChI	InChI=1S/C11H10O6/c12-9(13)6-7-10(14)16-17-11(15)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)

InChI Key

QUZPSMZNTIBYAS-UHFFFAOYSA-N

Smiles

OC(=O)CCC(=O)OOC(=O)c1ccccc1

InChI

InChI=1S/C11H10O6/c12-9(13)6-7-10(14)16-17-11(15)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)

Property Name	Value
Molecular Formula	C11H10O6
Molecular Weight	238.05
AlogP	1.17
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	89.9
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C11H10O6

Molecular Weight

238.05

AlogP

1.17

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

89.9

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	10484-48-7
NORMAN SUSDAT
FDA SRS	M4D4FN4D8Y
PubChem	82663
ChemSpider	74596.0

Resources

Reference

CAS NUMBER

10484-48-7

NORMAN SUSDAT

FDA SRS

M4D4FN4D8Y

PubChem

82663

ChemSpider

74596.0

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

4-(BENZOYLDIOXY)-4-OXOBUTYRIC ACID

Structure

Physicochemical Descriptors

Cross References