EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X6X7UE45H5
EPA CompTox	DTXSID30204312

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X6X7UE45H5

EPA CompTox

DTXSID30204312


InChI Key	FACGDKXRLCOWHU-UHFFFAOYSA-N
Smiles	O=C(OCc1ccccc1)N1C(=O)C=CC1=O
InChI	InChI=1S/C12H9NO4/c14-10-6-7-11(15)13(10)12(16)17-8-9-4-2-1-3-5-9/h1-7H,8H2

InChI Key

FACGDKXRLCOWHU-UHFFFAOYSA-N

Smiles

O=C(OCc1ccccc1)N1C(=O)C=CC1=O

InChI

InChI=1S/C12H9NO4/c14-10-6-7-11(15)13(10)12(16)17-8-9-4-2-1-3-5-9/h1-7H,8H2

Property Name	Value
Molecular Formula	C12H9N1O4
Molecular Weight	231.05
AlogP	1.25
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	63.68
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H9N1O4

Molecular Weight

231.05

AlogP

1.25

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

63.68

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	55750-51-1
NORMAN SUSDAT
FDA SRS	X6X7UE45H5
PubChem	3016993
ChemSpider	2284823.0

Resources

Reference

CAS NUMBER

55750-51-1

NORMAN SUSDAT

FDA SRS

X6X7UE45H5

PubChem

3016993

ChemSpider

2284823.0

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

BENZYL 2,5-DIHYDRO-2,5-DIOXO-1H-PYRROLE-1-CARBOXYLATE

Structure

Physicochemical Descriptors

Cross References