EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YV3QC57MVR
EPA CompTox	DTXSID00239898

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YV3QC57MVR

EPA CompTox

DTXSID00239898


InChI Key	QPJQIQMWOUOCOY-UHFFFAOYSA-N
Smiles	OC(=O)CNC(=O)CNC(=O)CN1C(=O)c2ccccc2C1=O
InChI	InChI=1S/C14H13N3O6/c18-10(16-6-12(20)21)5-15-11(19)7-17-13(22)8-3-1-2-4-9(8)14(17)23/h1-4H,5-7H2,(H,15,19)(H,16,18)(H,20,21)

InChI Key

QPJQIQMWOUOCOY-UHFFFAOYSA-N

Smiles

OC(=O)CNC(=O)CNC(=O)CN1C(=O)c2ccccc2C1=O

InChI

InChI=1S/C14H13N3O6/c18-10(16-6-12(20)21)5-15-11(19)7-17-13(22)8-3-1-2-4-9(8)14(17)23/h1-4H,5-7H2,(H,15,19)(H,16,18)(H,20,21)

Property Name	Value
Molecular Formula	C14H13N3O6
Molecular Weight	319.08
AlogP	0.28
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	139.86
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C14H13N3O6

Molecular Weight

319.08

AlogP

0.28

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

139.86

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	93923-88-7
NORMAN SUSDAT
FDA SRS	YV3QC57MVR
PubChem	3022943
ChemSpider	2289302.0

Resources

Reference

CAS NUMBER

93923-88-7

NORMAN SUSDAT

FDA SRS

YV3QC57MVR

PubChem

3022943

ChemSpider

2289302.0

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

N-(N-((1,3-DIHYDRO-1,3-DIOXO-2H-ISOINDOL-2-YL)ACETYL)GLYCYL)GLYCINE

Structure

Physicochemical Descriptors

Cross References