EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O5UY4ERZ0T
EPA CompTox	DTXSID70187019

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O5UY4ERZ0T

EPA CompTox

DTXSID70187019


InChI Key	DXXHRZUOTPMGEH-UHFFFAOYSA-N
Smiles	OC(=O)CCN1C(=O)c2c(cccc2)C1=O
InChI	InChI=1S/C11H9NO4/c13-9(14)5-6-12-10(15)7-3-1-2-4-8(7)11(12)16/h1-4H,5-6H2,(H,13,14)

InChI Key

DXXHRZUOTPMGEH-UHFFFAOYSA-N

Smiles

OC(=O)CCN1C(=O)c2c(cccc2)C1=O

InChI

InChI=1S/C11H9NO4/c13-9(14)5-6-12-10(15)7-3-1-2-4-8(7)11(12)16/h1-4H,5-6H2,(H,13,14)

Property Name	Value
Molecular Formula	C11H9N1O4
Molecular Weight	219.05
AlogP	0.76
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	74.68
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H9N1O4

Molecular Weight

219.05

AlogP

0.76

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

74.68

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	3339-73-9
NORMAN SUSDAT
FDA SRS	O5UY4ERZ0T
PubChem	76859
ChemSpider	69310.0

Resources

Reference

CAS NUMBER

3339-73-9

NORMAN SUSDAT

FDA SRS

O5UY4ERZ0T

PubChem

76859

ChemSpider

69310.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,3-DIHYDRO-1,3-DIOXO-2H-ISOINDOLE-2-PROPIONIC ACID

Structure

Physicochemical Descriptors

Cross References