EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MD5LUY8H5B
EPA CompTox	DTXSID60222923

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MD5LUY8H5B

EPA CompTox

DTXSID60222923


InChI Key	BOSWPVRACYJBSJ-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)N=C=Nc1ccc(C)cc1
InChI	InChI=1S/C15H14N2/c1-12-3-7-14(8-4-12)16-11-17-15-9-5-13(2)6-10-15/h3-10H,1-2H3

InChI Key

BOSWPVRACYJBSJ-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)N=C=Nc1ccc(C)cc1

InChI

InChI=1S/C15H14N2/c1-12-3-7-14(8-4-12)16-11-17-15-9-5-13(2)6-10-15/h3-10H,1-2H3

Property Name	Value
Molecular Formula	C15H14N2
Molecular Weight	222.12
AlogP	4.44
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	24.72
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C15H14N2

Molecular Weight

222.12

AlogP

4.44

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

24.72

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	726-42-1
NORMAN SUSDAT
FDA SRS	MD5LUY8H5B
PubChem	69763
ChemSpider	62962.0

Resources

Reference

CAS NUMBER

726-42-1

NORMAN SUSDAT

FDA SRS

MD5LUY8H5B

PubChem

69763

ChemSpider

62962.0

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

DI-P-TOLYLCARBODIIMIDE

Structure

Physicochemical Descriptors

Cross References