EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q2BF8SF7AE
EPA CompTox	DTXSID70175996

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q2BF8SF7AE

EPA CompTox

DTXSID70175996


InChI Key	NGCDHSYNLYVAQN-UHFFFAOYSA-N
Smiles	CCOc1c2ccccc2c(cc1)c1nc(Cl)nc(Cl)n1
InChI	InChI=1S/C15H11Cl2N3O/c1-2-21-12-8-7-11(9-5-3-4-6-10(9)12)13-18-14(16)20-15(17)19-13/h3-8H,2H2,1H3

InChI Key

NGCDHSYNLYVAQN-UHFFFAOYSA-N

Smiles

CCOc1c2ccccc2c(cc1)c1nc(Cl)nc(Cl)n1

InChI

InChI=1S/C15H11Cl2N3O/c1-2-21-12-8-7-11(9-5-3-4-6-10(9)12)13-18-14(16)20-15(17)19-13/h3-8H,2H2,1H3

Property Name	Value
Molecular Formula	C15H11Cl2N3O1
Molecular Weight	319.03
AlogP	4.4
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	47.9
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C15H11Cl2N3O1

Molecular Weight

319.03

AlogP

4.4

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

47.9

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	21614-17-5
NORMAN SUSDAT
FDA SRS	Q2BF8SF7AE
PubChem	88967
ChemSpider	80278.0

Resources

Reference

CAS NUMBER

21614-17-5

NORMAN SUSDAT

FDA SRS

Q2BF8SF7AE

PubChem

88967

ChemSpider

80278.0

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-(4-ETHOXY-1-NAPHTHYL)-S-TRIAZINE

Structure

Physicochemical Descriptors

Cross References