EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NAG2TC49EB
EPA CompTox	DTXSID80231719

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NAG2TC49EB

EPA CompTox

DTXSID80231719


InChI Key	VGISFWWEOGVMED-UHFFFAOYSA-N
Smiles	COc1cccc(CCl)c1
InChI	InChI=1S/C8H9ClO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6H2,1H3

InChI Key

VGISFWWEOGVMED-UHFFFAOYSA-N

Smiles

COc1cccc(CCl)c1

InChI

InChI=1S/C8H9ClO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6H2,1H3

Property Name	Value
Molecular Formula	C8H9Cl1O1
Molecular Weight	156.03
AlogP	2.43
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	9.23
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H9Cl1O1

Molecular Weight

156.03

AlogP

2.43

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

9.23

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	824-98-6
NORMAN SUSDAT
FDA SRS	NAG2TC49EB
PubChem	69994
ChemSpider	63186.0

Resources

Reference

CAS NUMBER

824-98-6

NORMAN SUSDAT

FDA SRS

NAG2TC49EB

PubChem

69994

ChemSpider

63186.0

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

M-(CHLOROMETHYL)ANISOLE

Structure

Physicochemical Descriptors

Cross References