EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	67VV8C1HAF
EPA CompTox	DTXSID1067461

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

67VV8C1HAF

EPA CompTox

DTXSID1067461


InChI Key	UFWLHIVKHDCSHZ-UHFFFAOYSA-N
Smiles	Nc1nc(nc(N)n1)c1c(O)cccc1
InChI	InChI=1S/C9H9N5O/c10-8-12-7(13-9(11)14-8)5-3-1-2-4-6(5)15/h1-4,15H,(H4,10,11,12,13,14)

InChI Key

UFWLHIVKHDCSHZ-UHFFFAOYSA-N

Smiles

Nc1nc(nc(N)n1)c1c(O)cccc1

InChI

InChI=1S/C9H9N5O/c10-8-12-7(13-9(11)14-8)5-3-1-2-4-6(5)15/h1-4,15H,(H4,10,11,12,13,14)

Property Name	Value
Molecular Formula	C9H9N5O1
Molecular Weight	203.08
AlogP	0.07
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	1.0
Polar Surface Area	112.4
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C9H9N5O1

Molecular Weight

203.08

AlogP

0.07

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

1.0

Polar Surface Area

112.4

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	29366-78-7
NORMAN SUSDAT
FDA SRS	67VV8C1HAF
ChemSpider	4525109.0

Resources

Reference

CAS NUMBER

29366-78-7

NORMAN SUSDAT

FDA SRS

67VV8C1HAF

ChemSpider

4525109.0

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

PHENOL, 2-(4,6-DIAMINO-1,3,5-TRIAZIN-2-YL)-

Structure

Physicochemical Descriptors

Cross References