EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	78G92X9EH7
EPA CompTox	DTXSID30865609

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

78G92X9EH7

EPA CompTox

DTXSID30865609


InChI Key	WBFVWQJVMMIQFI-UHFFFAOYSA-N
Smiles	Cn1cc(CCN2CCN(CC2)c3ccccc3Cl)cn1
InChI	InChI=1S/C16H21ClN4/c1-19-13-14(12-18-19)6-7-20-8-10-21(11-9-20)16-5-3-2-4-15(16)17/h2-5,12-13H,6-11H2,1H3

InChI Key

WBFVWQJVMMIQFI-UHFFFAOYSA-N

Smiles

Cn1cc(CCN2CCN(CC2)c3ccccc3Cl)cn1

InChI

InChI=1S/C16H21ClN4/c1-19-13-14(12-18-19)6-7-20-8-10-21(11-9-20)16-5-3-2-4-15(16)17/h2-5,12-13H,6-11H2,1H3

Property Name	Value
Molecular Formula	C16H21Cl1N4
Molecular Weight	304.15
AlogP	2.44
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	24.3
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H21Cl1N4

Molecular Weight

304.15

AlogP

2.44

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

24.3

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	31729-24-5
NORMAN SUSDAT
FDA SRS	78G92X9EH7

Resources

Reference

CAS NUMBER

31729-24-5

NORMAN SUSDAT

FDA SRS

78G92X9EH7

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

ENPIPRAZOLE

Structure

Physicochemical Descriptors

Cross References