EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WV9J47ZQN6
EPA CompTox	DTXSID20203011

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WV9J47ZQN6

EPA CompTox

DTXSID20203011


InChI Key	XWGOYJWQFZCFNN-UHFFFAOYSA-N
Smiles	OCCNc1nc(NCCO)nc(Cl)n1
InChI	InChI=1S/C7H12ClN5O2/c8-5-11-6(9-1-3-14)13-7(12-5)10-2-4-15/h14-15H,1-4H2,(H2,9,10,11,12,13)

InChI Key

XWGOYJWQFZCFNN-UHFFFAOYSA-N

Smiles

OCCNc1nc(NCCO)nc(Cl)n1

InChI

InChI=1S/C7H12ClN5O2/c8-5-11-6(9-1-3-14)13-7(12-5)10-2-4-15/h14-15H,1-4H2,(H2,9,10,11,12,13)

Property Name	Value
Molecular Formula	C7H12Cl1N5O2
Molecular Weight	233.07
AlogP	-1.82
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	109.65
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C7H12Cl1N5O2

Molecular Weight

233.07

AlogP

-1.82

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

109.65

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	54581-55-4
NORMAN SUSDAT
FDA SRS	WV9J47ZQN6
PubChem	459153
ChemSpider	404072.0

Resources

Reference

CAS NUMBER

54581-55-4

NORMAN SUSDAT

FDA SRS

WV9J47ZQN6

PubChem

459153

ChemSpider

404072.0

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

2,2'-((6-CHLORO-1,3,5-TRIAZINE-2,4-DIYL)DIIMINO)BISETHANOL

Structure

Physicochemical Descriptors

Cross References