EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DR3D6KY80G
EPA CompTox	DTXSID2057813

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DR3D6KY80G

EPA CompTox

DTXSID2057813


InChI Key	KACVTTZEMNWITH-UHFFFAOYSA-N
Smiles	CN(C)CCN1CCN(C1=O)c1cccc(Cl)c1
InChI	InChI=1S/C13H18ClN3O/c1-15(2)6-7-16-8-9-17(13(16)18)12-5-3-4-11(14)10-12/h3-5,10H,6-9H2,1-2H3

InChI Key

KACVTTZEMNWITH-UHFFFAOYSA-N

Smiles

CN(C)CCN1CCN(C1=O)c1cccc(Cl)c1

InChI

InChI=1S/C13H18ClN3O/c1-15(2)6-7-16-8-9-17(13(16)18)12-5-3-4-11(14)10-12/h3-5,10H,6-9H2,1-2H3

Property Name	Value
Molecular Formula	C13H18Cl1N3O1
Molecular Weight	267.11
AlogP	2.14
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	26.79
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H18Cl1N3O1

Molecular Weight

267.11

AlogP

2.14

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

26.79

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	7303-78-8
NORMAN SUSDAT
FDA SRS	DR3D6KY80G
PubChem	23728
ChemSpider	22187.0

Resources

Reference

CAS NUMBER

7303-78-8

NORMAN SUSDAT

FDA SRS

DR3D6KY80G

PubChem

23728

ChemSpider

22187.0

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

IMIDOLINE

Structure

Physicochemical Descriptors

Cross References