EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N68T40H95T
EPA CompTox	DTXSID7061560

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N68T40H95T

EPA CompTox

DTXSID7061560


InChI Key	RJNYNDHYSJRRDW-UHFFFAOYSA-N
Smiles	OC1=CC(=O)C=C/C/1=N/Nc1ccccn1
InChI	InChI=1S/C11H9N3O2/c15-8-4-5-9(10(16)7-8)13-14-11-3-1-2-6-12-11/h1-7,16H,(H,12,14)/b13-9-

InChI Key

RJNYNDHYSJRRDW-UHFFFAOYSA-N

Smiles

OC1=CC(=O)C=C/C/1=N/Nc1ccccn1

InChI

InChI=1S/C11H9N3O2/c15-8-4-5-9(10(16)7-8)13-14-11-3-1-2-6-12-11/h1-7,16H,(H,12,14)/b13-9-

Property Name	Value
Molecular Formula	C11H9N3O2
Molecular Weight	215.07
AlogP	1.43
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	74.58
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H9N3O2

Molecular Weight

215.07

AlogP

1.43

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

74.58

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	1141-59-9
NORMAN SUSDAT
FDA SRS	N68T40H95T
ChemSpider	94160.0

Resources

Reference

CAS NUMBER

1141-59-9

NORMAN SUSDAT

FDA SRS

N68T40H95T

ChemSpider

94160.0

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

1,3-BENZENEDIOL, 4-(2-PYRIDINYLAZO)-

Structure

Physicochemical Descriptors

Cross References