EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2C2KFZ8SFT
EPA CompTox	DTXSID90182066

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2C2KFZ8SFT

EPA CompTox

DTXSID90182066


InChI Key	MORVOYPJRATMRS-UHFFFAOYSA-N
Smiles	Cn1c2c(n(CCCCl)cn2)c(=O)n(C)c1=O
InChI	InChI=1S/C10H13ClN4O2/c1-13-8-7(9(16)14(2)10(13)17)15(6-12-8)5-3-4-11/h6H,3-5H2,1-2H3

InChI Key

MORVOYPJRATMRS-UHFFFAOYSA-N

Smiles

Cn1c2c(n(CCCCl)cn2)c(=O)n(C)c1=O

InChI

InChI=1S/C10H13ClN4O2/c1-13-8-7(9(16)14(2)10(13)17)15(6-12-8)5-3-4-11/h6H,3-5H2,1-2H3

Property Name	Value
Molecular Formula	C10H13Cl1N4O2
Molecular Weight	256.07
AlogP	0.06
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	3.0
Polar Surface Area	61.82
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C10H13Cl1N4O2

Molecular Weight

256.07

AlogP

0.06

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

3.0

Polar Surface Area

61.82

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	2770-66-3
NORMAN SUSDAT
FDA SRS	2C2KFZ8SFT
PubChem	76011
ChemSpider	68510.0

Resources

Reference

CAS NUMBER

2770-66-3

NORMAN SUSDAT

FDA SRS

2C2KFZ8SFT

PubChem

76011

ChemSpider

68510.0

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-(3-CHLOROPROPYL)THEOPHYLLINE

Structure

Physicochemical Descriptors

Cross References