EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E5SG444X77
EPA CompTox	DTXSID10233589

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E5SG444X77

EPA CompTox

DTXSID10233589


InChI Key	GZXSVSMPRXVXNJ-UHFFFAOYSA-N
Smiles	CCC(=O)c1cc(ccc1)N1CCNCC1
InChI	InChI=1S/C13H18N2O/c1-2-13(16)11-4-3-5-12(10-11)15-8-6-14-7-9-15/h3-5,10,14H,2,6-9H2,1H3

InChI Key

GZXSVSMPRXVXNJ-UHFFFAOYSA-N

Smiles

CCC(=O)c1cc(ccc1)N1CCNCC1

InChI

InChI=1S/C13H18N2O/c1-2-13(16)11-4-3-5-12(10-11)15-8-6-14-7-9-15/h3-5,10,14H,2,6-9H2,1H3

Property Name	Value
Molecular Formula	C13H18N2O1
Molecular Weight	218.14
AlogP	1.69
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	32.34
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H18N2O1

Molecular Weight

218.14

AlogP

1.69

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

32.34

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	84604-68-2
NORMAN SUSDAT
FDA SRS	E5SG444X77
PubChem	415408
ChemSpider	367770.0

Resources

Reference

CAS NUMBER

84604-68-2

NORMAN SUSDAT

FDA SRS

E5SG444X77

PubChem

415408

ChemSpider

367770.0

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

3-(1-PIPERAZINYL)PROPIOPHENONE

Structure

Physicochemical Descriptors

Cross References