EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7071284

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7071284


InChI Key	IRUFHVUXHIIHIY-UHFFFAOYSA-N
Smiles	Cc1ccccc1N/N=C1/C=CC(=O)/C(=NNc2ccccc2C)/C1=O
InChI	InChI=1S/C20H18N4O2/c1-13-7-3-5-9-15(13)21-23-17-11-12-18(25)19(20(17)26)24-22-16-10-6-4-8-14(16)2/h3-12,21-22H,1-2H3/b23-17-,24-19+

InChI Key

IRUFHVUXHIIHIY-UHFFFAOYSA-N

Smiles

Cc1ccccc1N/N=C1/C=CC(=O)/C(=NNc2ccccc2C)/C1=O

InChI

InChI=1S/C20H18N4O2/c1-13-7-3-5-9-15(13)21-23-17-11-12-18(25)19(20(17)26)24-22-16-10-6-4-8-14(16)2/h3-12,21-22H,1-2H3/b23-17-,24-19+

Property Name	Value
Molecular Formula	C20H18N4O2
Molecular Weight	346.14
AlogP	1.76
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	82.92
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H18N4O2

Molecular Weight

346.14

AlogP

1.76

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

82.92

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	68227-37-2
NORMAN SUSDAT
ChemSpider	7850930.0

Resources

Reference

CAS NUMBER

68227-37-2

NORMAN SUSDAT

ChemSpider

7850930.0

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, 2,6-BIS[(2-METHYLPHENYL)AZO]-

Structure

Physicochemical Descriptors

Cross References