EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S9BM7EE243
EPA CompTox	DTXSID60145466

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S9BM7EE243

EPA CompTox

DTXSID60145466


InChI Key	XLAVBRTYEPFKSD-UHFFFAOYSA-N
Smiles	COc1cc(Cl)cc(N)c1
InChI	InChI=1S/C7H8ClNO/c1-10-7-3-5(8)2-6(9)4-7/h2-4H,9H2,1H3

InChI Key

XLAVBRTYEPFKSD-UHFFFAOYSA-N

Smiles

COc1cc(Cl)cc(N)c1

InChI

InChI=1S/C7H8ClNO/c1-10-7-3-5(8)2-6(9)4-7/h2-4H,9H2,1H3

Property Name	Value
Molecular Formula	C7H8Cl1N1O1
Molecular Weight	157.03
AlogP	1.93
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	35.25
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H8Cl1N1O1

Molecular Weight

157.03

AlogP

1.93

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

35.25

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	10272-06-7
NORMAN SUSDAT
FDA SRS	S9BM7EE243
PubChem	82508
ChemSpider	74461.0

Resources

Reference

CAS NUMBER

10272-06-7

NORMAN SUSDAT

FDA SRS

S9BM7EE243

PubChem

82508

ChemSpider

74461.0

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-CHLORO-5-METHOXYANILINE

Structure

Physicochemical Descriptors

Cross References