EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C46317G8F0

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C46317G8F0


InChI Key	JROSDBYIFZWPBP-UHFFFAOYSA-N
Smiles	Cc1cc(C)cc(c1)C(=O)NCc2ccncc2
InChI	InChI=1S/C15H16N2O/c1-11-7-12(2)9-14(8-11)15(18)17-10-13-3-5-16-6-4-13/h3-9H,10H2,1-2H3,(H,17,18)

InChI Key

JROSDBYIFZWPBP-UHFFFAOYSA-N

Smiles

Cc1cc(C)cc(c1)C(=O)NCc2ccncc2

InChI

InChI=1S/C15H16N2O/c1-11-7-12(2)9-14(8-11)15(18)17-10-13-3-5-16-6-4-13/h3-9H,10H2,1-2H3,(H,17,18)

Property Name	Value
Molecular Formula	C15H16N2O1
Molecular Weight	240.13
AlogP	3.2
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	45.48
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H16N2O1

Molecular Weight

240.13

AlogP

3.2

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

45.48

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	51832-87-2
NORMAN SUSDAT
FDA SRS	C46317G8F0

Resources

Reference

CAS NUMBER

51832-87-2

NORMAN SUSDAT

FDA SRS

C46317G8F0

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

PICOBENZIDE

Structure

Physicochemical Descriptors

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