EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O9NGE39Q8O
EPA CompTox	DTXSID3044887

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O9NGE39Q8O

EPA CompTox

DTXSID3044887


InChI Key	IRJKSAIGIYODAN-UHFFFAOYSA-N
Smiles	O=C(OCc1ccccc1)N=NC(=O)OCc1ccccc1
InChI	InChI=1S/C16H14N2O4/c19-15(21-11-13-7-3-1-4-8-13)17-18-16(20)22-12-14-9-5-2-6-10-14/h1-10H,11-12H2/b18-17-

InChI Key

IRJKSAIGIYODAN-UHFFFAOYSA-N

Smiles

O=C(OCc1ccccc1)N=NC(=O)OCc1ccccc1

InChI

InChI=1S/C16H14N2O4/c19-15(21-11-13-7-3-1-4-8-13)17-18-16(20)22-12-14-9-5-2-6-10-14/h1-10H,11-12H2/b18-17-

Property Name	Value
Molecular Formula	C16H14N2O4
Molecular Weight	298.1
AlogP	4.11
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	77.32
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H14N2O4

Molecular Weight

298.1

AlogP

4.11

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

77.32

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	2449-05-0
NORMAN SUSDAT
FDA SRS	O9NGE39Q8O
PubChem	75557
ChemSpider	68082.0

Resources

Reference

CAS NUMBER

2449-05-0

NORMAN SUSDAT

FDA SRS

O9NGE39Q8O

PubChem

75557

ChemSpider

68082.0

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

DIBENZYL DIAZENE-1,2-DICARBOXYLATE

Structure

Physicochemical Descriptors

Cross References