EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60200145

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60200145


InChI Key	BZYZOJIGZUACMS-UHFFFAOYSA-N
Smiles	OCCNC1=CC(=O)C(=CC1=O)Nc2ccc(cc2)N(CCO)CCO
InChI	InChI=1S/C18H23N3O5/c22-8-5-19-15-11-18(26)16(12-17(15)25)20-13-1-3-14(4-2-13)21(6-9-23)7-10-24/h1-4,11-12,19-20,22-24H,5-10H2

InChI Key

BZYZOJIGZUACMS-UHFFFAOYSA-N

Smiles

OCCNC1=CC(=O)C(=CC1=O)Nc2ccc(cc2)N(CCO)CCO

InChI

InChI=1S/C18H23N3O5/c22-8-5-19-15-11-18(26)16(12-17(15)25)20-13-1-3-14(4-2-13)21(6-9-23)7-10-24/h1-4,11-12,19-20,22-24H,5-10H2

Property Name	Value
Molecular Formula	C18H23N3O5
Molecular Weight	361.16
AlogP	-0.61
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	10.0
Polar Surface Area	122.13
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C18H23N3O5

Molecular Weight

361.16

AlogP

-0.61

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

10.0

Polar Surface Area

122.13

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	52136-25-1
NORMAN SUSDAT
PubChem	104094
ChemSpider	93980.0

Resources

Reference

CAS NUMBER

52136-25-1

NORMAN SUSDAT

PubChem

104094

ChemSpider

93980.0

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-(BIS(2-HYDROXYETHYL)AMINO)PHENYL)AMINO)-5-((2-HYDROXYETHYL)- AMINO)-2,5-CYCLOHEXADIENE-1,4-DIONE

Structure

Physicochemical Descriptors

Cross References