EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y7202UN6B7
EPA CompTox	DTXSID80207510

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y7202UN6B7

EPA CompTox

DTXSID80207510


InChI Key	QCIARNIKNKKHFH-UHFFFAOYSA-N
Smiles	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCl
InChI	InChI=1S/C9H11ClN4O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4H2,1-2H3

InChI Key

QCIARNIKNKKHFH-UHFFFAOYSA-N

Smiles

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCl

InChI

InChI=1S/C9H11ClN4O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C9H11Cl1N4O2
Molecular Weight	242.06
AlogP	-0.33
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	2.0
Polar Surface Area	61.82
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C9H11Cl1N4O2

Molecular Weight

242.06

AlogP

-0.33

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

2.0

Polar Surface Area

61.82

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	5878-61-5
NORMAN SUSDAT
FDA SRS	Y7202UN6B7
PubChem	1882
ChemSpider	1811.0

Resources

Reference

CAS NUMBER

5878-61-5

NORMAN SUSDAT

FDA SRS

Y7202UN6B7

PubChem

1882

ChemSpider

1811.0

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

7-(2-CHLOROETHYL)THEOPHYLLINE

Structure

Physicochemical Descriptors

Cross References