EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AIK2P6EQ8L
EPA CompTox	DTXSID40234923

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AIK2P6EQ8L

EPA CompTox

DTXSID40234923


InChI Key	ADPXJENOKRHJCX-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCOc1nc(Cl)nc(Cl)n1
InChI	InChI=1S/C17H29Cl2N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23-17-21-15(18)20-16(19)22-17/h2-14H2,1H3

InChI Key

ADPXJENOKRHJCX-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCOc1nc(Cl)nc(Cl)n1

InChI

InChI=1S/C17H29Cl2N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23-17-21-15(18)20-16(19)22-17/h2-14H2,1H3

Property Name	Value
Molecular Formula	C17H29Cl2N3O1
Molecular Weight	361.17
AlogP	6.26
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	14.0
Polar Surface Area	47.9
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H29Cl2N3O1

Molecular Weight

361.17

AlogP

6.26

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

14.0

Polar Surface Area

47.9

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	85665-57-2
NORMAN SUSDAT
FDA SRS	AIK2P6EQ8L
PubChem	11970987
ChemSpider	10144368.0

Resources

Reference

CAS NUMBER

85665-57-2

NORMAN SUSDAT

FDA SRS

AIK2P6EQ8L

PubChem

11970987

ChemSpider

10144368.0

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

2,4-DICHLORO-6-(TETRADECYLOXY)-1,3,5-TRIAZINE

Structure

Physicochemical Descriptors

Cross References