EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L7V65XW6XU
EPA CompTox	DTXSID60235331

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L7V65XW6XU

EPA CompTox

DTXSID60235331


InChI Key	RYRNQWYNHLLOGX-UHFFFAOYSA-N
Smiles	COc1cc2c(Cl)c3ccc(Cl)cc3nc2cc1
InChI	InChI=1S/C14H9Cl2NO/c1-18-9-3-5-12-11(7-9)14(16)10-4-2-8(15)6-13(10)17-12/h2-7H,1H3

InChI Key

RYRNQWYNHLLOGX-UHFFFAOYSA-N

Smiles

COc1cc2c(Cl)c3ccc(Cl)cc3nc2cc1

InChI

InChI=1S/C14H9Cl2NO/c1-18-9-3-5-12-11(7-9)14(16)10-4-2-8(15)6-13(10)17-12/h2-7H,1H3

Property Name	Value
Molecular Formula	C14H9Cl2N1O1
Molecular Weight	277.01
AlogP	4.7
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	22.12
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H9Cl2N1O1

Molecular Weight

277.01

AlogP

4.7

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

22.12

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	86-38-4
NORMAN SUSDAT
FDA SRS	L7V65XW6XU
PubChem	66577
ChemSpider	59946.0

Resources

Reference

CAS NUMBER

86-38-4

NORMAN SUSDAT

FDA SRS

L7V65XW6XU

PubChem

66577

ChemSpider

59946.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

3,9-DICHLORO-7-METHOXYACRIDINE

Structure

Physicochemical Descriptors

Cross References