EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20234961

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20234961


InChI Key	PEXGADKHPIKDFP-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCOc1nc(Cl)nc(Cl)n1
InChI	InChI=1S/C21H37Cl2N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-21-25-19(22)24-20(23)26-21/h2-18H2,1H3

InChI Key

PEXGADKHPIKDFP-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCOc1nc(Cl)nc(Cl)n1

InChI

InChI=1S/C21H37Cl2N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-21-25-19(22)24-20(23)26-21/h2-18H2,1H3

Property Name	Value
Molecular Formula	C21H37Cl2N3O1
Molecular Weight	417.23
AlogP	7.82
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	18.0
Polar Surface Area	47.9
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H37Cl2N3O1

Molecular Weight

417.23

AlogP

7.82

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

18.0

Polar Surface Area

47.9

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	85681-94-3
NORMAN SUSDAT
PubChem	11970992
ChemSpider	10144373.0

Resources

Reference

CAS NUMBER

85681-94-3

NORMAN SUSDAT

PubChem

11970992

ChemSpider

10144373.0

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-(OCTADECYLOXY)-1,3,5-TRIAZINE

Structure

Physicochemical Descriptors

Cross References