EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9I4T8U1887
EPA CompTox	DTXSID20871951

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9I4T8U1887

EPA CompTox

DTXSID20871951


InChI Key	XPPXHQUWVYMTDM-UHFFFAOYSA-N
Smiles	O=C(OC(C1=CC=C(Cl)C=C1)C(C)C)C=2C=NC=CC2
InChI	InChI=1/C16H16ClNO2/c1-11(2)15(12-5-7-14(17)8-6-12)20-16(19)13-4-3-9-18-10-13/h3-11,15H,1-2H3

InChI Key

XPPXHQUWVYMTDM-UHFFFAOYSA-N

Smiles

O=C(OC(C1=CC=C(Cl)C=C1)C(C)C)C=2C=NC=CC2

InChI

InChI=1/C16H16ClNO2/c1-11(2)15(12-5-7-14(17)8-6-12)20-16(19)13-4-3-9-18-10-13/h3-11,15H,1-2H3

Property Name	Value
Molecular Formula	C16H16ClNO2
Molecular Weight	289.09
AlogP	4.29
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	39.19
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H16ClNO2

Molecular Weight

289.09

AlogP

4.29

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

39.19

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	10571-59-2
NORMAN SUSDAT
FDA SRS	9I4T8U1887
PubChem	71854

Resources

Reference

CAS NUMBER

10571-59-2

NORMAN SUSDAT

FDA SRS

9I4T8U1887

PubChem

71854

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

NICOCLONATE

Structure

Physicochemical Descriptors

Cross References