EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8BQB9TX88Z
EPA CompTox	DTXSID90157673

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8BQB9TX88Z

EPA CompTox

DTXSID90157673


InChI Key	FAVOSJNIJZMFAB-UHFFFAOYSA-N
Smiles	NC(=O)Nc1ccc(cc1)c1ccccc1
InChI	InChI=1S/C13H12N2O/c14-13(16)15-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H3,14,15,16)

InChI Key

FAVOSJNIJZMFAB-UHFFFAOYSA-N

Smiles

NC(=O)Nc1ccc(cc1)c1ccccc1

InChI

InChI=1S/C13H12N2O/c14-13(16)15-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H3,14,15,16)

Property Name	Value
Molecular Formula	C13H12N2O1
Molecular Weight	212.09
AlogP	3.26
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	56.11
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H12N2O1

Molecular Weight

212.09

AlogP

3.26

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

56.11

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	13262-48-1
NORMAN SUSDAT
FDA SRS	8BQB9TX88Z
PubChem	83278
ChemSpider	75140.0

Resources

Reference

CAS NUMBER

13262-48-1

NORMAN SUSDAT

FDA SRS

8BQB9TX88Z

PubChem

83278

ChemSpider

75140.0

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

BIPHENYL-4-YLUREA

Structure

Physicochemical Descriptors

Cross References