EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1066023

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1066023


InChI Key	DVNPYLMPVFDKGZ-UHFFFAOYSA-N
Smiles	O=C1C=CC(=O)N1c1ccc(cc1)N=Nc1ccccc1
InChI	InChI=1S/C16H11N3O2/c20-15-10-11-16(21)19(15)14-8-6-13(7-9-14)18-17-12-4-2-1-3-5-12/h1-11H/b18-17+

InChI Key

DVNPYLMPVFDKGZ-UHFFFAOYSA-N

Smiles

O=C1C=CC(=O)N1c1ccc(cc1)N=Nc1ccccc1

InChI

InChI=1S/C16H11N3O2/c20-15-10-11-16(21)19(15)14-8-6-13(7-9-14)18-17-12-4-2-1-3-5-12/h1-11H/b18-17+

Property Name	Value
Molecular Formula	C16H11N3O2
Molecular Weight	277.09
AlogP	3.53
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	62.1
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H11N3O2

Molecular Weight

277.09

AlogP

3.53

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

62.1

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	16201-96-0
NORMAN SUSDAT
PubChem	85328
ChemSpider	76955.0

Resources

Reference

CAS NUMBER

16201-96-0

NORMAN SUSDAT

PubChem

85328

ChemSpider

76955.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

1H-PYRROLE-2,5-DIONE, 1-[4-(PHENYLAZO)PHENYL]-

Structure

Physicochemical Descriptors

Cross References