EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	92D9H0A3WN

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

92D9H0A3WN


InChI Key	GMQRLEHODLAXAW-UHFFFAOYSA-N
Smiles	CNCc1ccccc1C(O)c2ccc(Cl)cc2
InChI	InChI=1S/C15H16ClNO/c1-17-10-12-4-2-3-5-14(12)15(18)11-6-8-13(16)9-7-11/h2-9,15,17-18H,10H2,1H3

InChI Key

GMQRLEHODLAXAW-UHFFFAOYSA-N

Smiles

CNCc1ccccc1C(O)c2ccc(Cl)cc2

InChI

InChI=1S/C15H16ClNO/c1-17-10-12-4-2-3-5-14(12)15(18)11-6-8-13(16)9-7-11/h2-9,15,17-18H,10H2,1H3

Property Name	Value
Molecular Formula	C15H16Cl1N1O1
Molecular Weight	261.09
AlogP	3.14
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	32.26
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H16Cl1N1O1

Molecular Weight

261.09

AlogP

3.14

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

32.26

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	56481-43-7
NORMAN SUSDAT
FDA SRS	92D9H0A3WN

Resources

Reference

CAS NUMBER

56481-43-7

NORMAN SUSDAT

FDA SRS

92D9H0A3WN

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...

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Last update: Monday, 3 November 2025

SETAZINDOL

Structure

Physicochemical Descriptors

Cross References