EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60395909

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60395909


InChI Key	VVISQEKWYPFFLK-UHFFFAOYSA-N
Smiles	CCCCN(CCCC)c1nc(Cl)nc(n1)N(CCCC)CCCC
InChI	InChI=1S/C19H36ClN5/c1-5-9-13-24(14-10-6-2)18-21-17(20)22-19(23-18)25(15-11-7-3)16-12-8-4/h5-16H2,1-4H3

InChI Key

VVISQEKWYPFFLK-UHFFFAOYSA-N

Smiles

CCCCN(CCCC)c1nc(Cl)nc(n1)N(CCCC)CCCC

InChI

InChI=1S/C19H36ClN5/c1-5-9-13-24(14-10-6-2)18-21-17(20)22-19(23-18)25(15-11-7-3)16-12-8-4/h5-16H2,1-4H3

Property Name	Value
Molecular Formula	C19H36Cl1N5
Molecular Weight	369.27
AlogP	5.34
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	14.0
Polar Surface Area	45.15
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C19H36Cl1N5

Molecular Weight

369.27

AlogP

5.34

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

14.0

Polar Surface Area

45.15

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	39605-45-3
NORMAN SUSDAT
PubChem	3750346
ChemSpider	2979863.0

Resources

Reference

CAS NUMBER

39605-45-3

NORMAN SUSDAT

PubChem

3750346

ChemSpider

2979863.0

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

N~2~,N~2~,N~4~,N~4~-TETRABUTYL-6-CHLORO-1,3,5-TRIAZINE-2,4-DIAMINE

Structure

Physicochemical Descriptors

Cross References