EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E9MHD9U8KY
EPA CompTox	DTXSID90178949

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E9MHD9U8KY

EPA CompTox

DTXSID90178949


InChI Key	MJZXFMSIHMJQBW-UHFFFAOYSA-N
Smiles	Nc1ccc(cc1)c1nnc(o1)c1ccc(N)cc1
InChI	InChI=1S/C14H12N4O/c15-11-5-1-9(2-6-11)13-17-18-14(19-13)10-3-7-12(16)8-4-10/h1-8H,15-16H2

InChI Key

MJZXFMSIHMJQBW-UHFFFAOYSA-N

Smiles

Nc1ccc(cc1)c1nnc(o1)c1ccc(N)cc1

InChI

InChI=1S/C14H12N4O/c15-11-5-1-9(2-6-11)13-17-18-14(19-13)10-3-7-12(16)8-4-10/h1-8H,15-16H2

Property Name	Value
Molecular Formula	C14H12N4O1
Molecular Weight	252.1
AlogP	2.57
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	90.96
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H12N4O1

Molecular Weight

252.1

AlogP

2.57

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

90.96

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	2425-95-8
NORMAN SUSDAT
FDA SRS	E9MHD9U8KY
PubChem	75505
ChemSpider	68033.0

Resources

Reference

CAS NUMBER

2425-95-8

NORMAN SUSDAT

FDA SRS

E9MHD9U8KY

PubChem

75505

ChemSpider

68033.0

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

4,4'-(1,3,4-OXADIAZOLE-2,5-DIYL)DIANILINE

Structure

Physicochemical Descriptors

Cross References