EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FYD2ZT7XL9
EPA CompTox	DTXSID30190100

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FYD2ZT7XL9

EPA CompTox

DTXSID30190100


InChI Key	DZHVJUCGKWKRTO-UHFFFAOYSA-N
Smiles	Nc1nc(no1)c1ccccc1
InChI	InChI=1S/C8H7N3O/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11)

InChI Key

DZHVJUCGKWKRTO-UHFFFAOYSA-N

Smiles

Nc1nc(no1)c1ccccc1

InChI

InChI=1S/C8H7N3O/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11)

Property Name	Value
Molecular Formula	C8H7N3O1
Molecular Weight	161.06
AlogP	1.15
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	65.67
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H7N3O1

Molecular Weight

161.06

AlogP

1.15

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

65.67

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	3663-37-4
NORMAN SUSDAT
FDA SRS	FYD2ZT7XL9
PubChem	77230
ChemSpider	69657.0

Resources

Reference

CAS NUMBER

3663-37-4

NORMAN SUSDAT

FDA SRS

FYD2ZT7XL9

PubChem

77230

ChemSpider

69657.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,2,4-OXADIAZOL-5-AMINE, 3-PHENYL-

Structure

Physicochemical Descriptors

Cross References