EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J6R5UCC53B
EPA CompTox	DTXSID10159912

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J6R5UCC53B

EPA CompTox

DTXSID10159912


InChI Key	ZFEJTYQUWRVCFW-UHFFFAOYSA-N
Smiles	COc1cc2ccc(Cl)nc2cc1
InChI	InChI=1S/C10H8ClNO/c1-13-8-3-4-9-7(6-8)2-5-10(11)12-9/h2-6H,1H3

InChI Key

ZFEJTYQUWRVCFW-UHFFFAOYSA-N

Smiles

COc1cc2ccc(Cl)nc2cc1

InChI

InChI=1S/C10H8ClNO/c1-13-8-3-4-9-7(6-8)2-5-10(11)12-9/h2-6H,1H3

Property Name	Value
Molecular Formula	C10H8Cl1N1O1
Molecular Weight	193.03
AlogP	2.9
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	22.12
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H8Cl1N1O1

Molecular Weight

193.03

AlogP

2.9

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

22.12

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	13676-02-3
NORMAN SUSDAT
FDA SRS	J6R5UCC53B
PubChem	83647
ChemSpider	75471.0

Resources

Reference

CAS NUMBER

13676-02-3

NORMAN SUSDAT

FDA SRS

J6R5UCC53B

PubChem

83647

ChemSpider

75471.0

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

2-CHLORO-6-METHOXYQUINOLINE

Structure

Physicochemical Descriptors

Cross References