EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D9Y04ELA63
EPA CompTox	DTXSID6037807

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D9Y04ELA63

EPA CompTox

DTXSID6037807


InChI Key	NFMIMWNQWAWNDW-UHFFFAOYSA-N
Smiles	c1(nc(nc(n1)O)NCC)NC(C)C
InChI	InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)

InChI Key

NFMIMWNQWAWNDW-UHFFFAOYSA-N

Smiles

c1(nc(nc(n1)O)NCC)NC(C)C

InChI

InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)

Property Name	Value
Molecular Formula	C8H15N5O1
Molecular Weight	197.13
AlogP	-0.33
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	89.42
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H15N5O1

Molecular Weight

197.13

AlogP

-0.33

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

89.42

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	2163-68-0
NORMAN SUSDAT
FDA SRS	D9Y04ELA63
PubChem	135398733
ChemSpider	15693.0

Resources

Reference

CAS NUMBER

2163-68-0

NORMAN SUSDAT

FDA SRS

D9Y04ELA63

PubChem

135398733

ChemSpider

15693.0

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

2-HYDROXYATRAZINE

Structure

Physicochemical Descriptors

Cross References