EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QA7TGP7XIR
EPA CompTox	DTXSID8060531

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QA7TGP7XIR

EPA CompTox

DTXSID8060531


InChI Key	VVVFQQJJJRFDTE-UHFFFAOYSA-N
Smiles	NNC(=O)N(c1ccccc1)c1ccccc1
InChI	InChI=1S/C13H13N3O/c14-15-13(17)16(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,14H2,(H,15,17)

InChI Key

VVVFQQJJJRFDTE-UHFFFAOYSA-N

Smiles

NNC(=O)N(c1ccccc1)c1ccccc1

InChI

InChI=1S/C13H13N3O/c14-15-13(17)16(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,14H2,(H,15,17)

Property Name	Value
Molecular Formula	C13H13N3O1
Molecular Weight	227.11
AlogP	2.61
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	61.85
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H13N3O1

Molecular Weight

227.11

AlogP

2.61

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

61.85

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	603-51-0
NORMAN SUSDAT
FDA SRS	QA7TGP7XIR
PubChem	69049
ChemSpider	62271.0

Resources

Reference

CAS NUMBER

603-51-0

NORMAN SUSDAT

FDA SRS

QA7TGP7XIR

PubChem

69049

ChemSpider

62271.0

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

HYDRAZINECARBOXAMIDE, N,N-DIPHENYL-

Structure

Physicochemical Descriptors

Cross References