EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X235XX30GK

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X235XX30GK


InChI Key	ZRCUMOBNOPSLKM-UHFFFAOYSA-N
Smiles	[H+].[Cl-].CCCN1CCC(=CC1)c2c[nH]c3ccc(Cl)cc23
InChI	InChI=1S/C16H19ClN2/c1-2-7-19-8-5-12(6-9-19)15-11-18-16-4-3-13(17)10-14(15)16/h3-5,10-11,18H,2,6-9H2,1H3

InChI Key

ZRCUMOBNOPSLKM-UHFFFAOYSA-N

Smiles

[H+].[Cl-].CCCN1CCC(=CC1)c2c[nH]c3ccc(Cl)cc23

InChI

InChI=1S/C16H19ClN2/c1-2-7-19-8-5-12(6-9-19)15-11-18-16-4-3-13(17)10-14(15)16/h3-5,10-11,18H,2,6-9H2,1H3

Property Name	Value
Molecular Formula	C16H19Cl1N2
Molecular Weight	274.12
AlogP	4.32
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	19.03
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H19Cl1N2

Molecular Weight

274.12

AlogP

4.32

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

19.03

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	72808-81-2
NORMAN SUSDAT
FDA SRS	X235XX30GK

Resources

Reference

CAS NUMBER

72808-81-2

NORMAN SUSDAT

FDA SRS

X235XX30GK

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

TEPIRINDOLE

Structure

Physicochemical Descriptors

Cross References