EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JNU2L2Z8XT
EPA CompTox	DTXSID00200144

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JNU2L2Z8XT

EPA CompTox

DTXSID00200144


InChI Key	IWPXDARCGZFFAD-UHFFFAOYSA-N
Smiles	COc1c(NC2=CC(=O)C(=CC2=O)NCCO)ccc(N)c1
InChI	InChI=1S/C15H17N3O4/c1-22-15-6-9(16)2-3-10(15)18-12-8-13(20)11(7-14(12)21)17-4-5-19/h2-3,6-8,17-19H,4-5,16H2,1H3

InChI Key

IWPXDARCGZFFAD-UHFFFAOYSA-N

Smiles

COc1c(NC2=CC(=O)C(=CC2=O)NCCO)ccc(N)c1

InChI

InChI=1S/C15H17N3O4/c1-22-15-6-9(16)2-3-10(15)18-12-8-13(20)11(7-14(12)21)17-4-5-19/h2-3,6-8,17-19H,4-5,16H2,1H3

Property Name	Value
Molecular Formula	C15H17N3O4
Molecular Weight	303.12
AlogP	0.19
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	113.68
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C15H17N3O4

Molecular Weight

303.12

AlogP

0.19

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

113.68

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	52136-23-9
NORMAN SUSDAT
FDA SRS	JNU2L2Z8XT
PubChem	104093
ChemSpider	93979.0

Resources

Reference

CAS NUMBER

52136-23-9

NORMAN SUSDAT

FDA SRS

JNU2L2Z8XT

PubChem

104093

ChemSpider

93979.0

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

2-((4-AMINO-2-METHOXYPHENYL)AMINO)-5-((2-HYDROXYETHYL)AMINO)-2,5-CYCLOHEXA-2,5-DIENE-1,4-DIONE

Structure

Physicochemical Descriptors

Cross References