EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	72QGH8243D
EPA CompTox	DTXSID20188213

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

72QGH8243D

EPA CompTox

DTXSID20188213


InChI Key	RPYBDDBZRQGARJ-UHFFFAOYSA-N
Smiles	Cn1c(=O)cc(NCCCCl)n(C)c1=O
InChI	InChI=1S/C9H14ClN3O2/c1-12-7(11-5-3-4-10)6-8(14)13(2)9(12)15/h6,11H,3-5H2,1-2H3

InChI Key

RPYBDDBZRQGARJ-UHFFFAOYSA-N

Smiles

Cn1c(=O)cc(NCCCCl)n(C)c1=O

InChI

InChI=1S/C9H14ClN3O2/c1-12-7(11-5-3-4-10)6-8(14)13(2)9(12)15/h6,11H,3-5H2,1-2H3

Property Name	Value
Molecular Formula	C9H14Cl1N3O2
Molecular Weight	231.08
AlogP	0.12
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	56.03
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C9H14Cl1N3O2

Molecular Weight

231.08

AlogP

0.12

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

56.03

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	34654-81-4
NORMAN SUSDAT
FDA SRS	72QGH8243D
PubChem	3015699
ChemSpider	2283787.0

Resources

Reference

CAS NUMBER

34654-81-4

NORMAN SUSDAT

FDA SRS

72QGH8243D

PubChem

3015699

ChemSpider

2283787.0

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

6-((3-CHLOROPROPYL)AMINO)-1,3-DIMETHYLURACIL

Structure

Physicochemical Descriptors

Cross References