EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EDL9Z9TD87
EPA CompTox	DTXSID8066765

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EDL9Z9TD87

EPA CompTox

DTXSID8066765


InChI Key	DNROWNDXCCMFHU-UHFFFAOYSA-N
Smiles	Nc1nc(CCCC=C)nc(N)n1
InChI	InChI=1S/C8H13N5/c1-2-3-4-5-6-11-7(9)13-8(10)12-6/h2H,1,3-5H2,(H4,9,10,11,12,13)

InChI Key

DNROWNDXCCMFHU-UHFFFAOYSA-N

Smiles

Nc1nc(CCCC=C)nc(N)n1

InChI

InChI=1S/C8H13N5/c1-2-3-4-5-6-11-7(9)13-8(10)12-6/h2H,1,3-5H2,(H4,9,10,11,12,13)

Property Name	Value
Molecular Formula	C8H13N5
Molecular Weight	179.12
AlogP	0.21
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	92.17
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H13N5

Molecular Weight

179.12

AlogP

0.21

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

92.17

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	22176-45-0
NORMAN SUSDAT
FDA SRS	EDL9Z9TD87
PubChem	89613
ChemSpider	80881.0

Resources

Reference

CAS NUMBER

22176-45-0

NORMAN SUSDAT

FDA SRS

EDL9Z9TD87

PubChem

89613

ChemSpider

80881.0

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...

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Last update: Monday, 3 November 2025

1,3,5-TRIAZINE-2,4-DIAMINE, 6-(4-PENTENYL)-

Structure

Physicochemical Descriptors

Cross References