EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JXA144KX2I
EPA CompTox	DTXSID8024529

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JXA144KX2I

EPA CompTox

DTXSID8024529


InChI Key	NCBZRJODKRCREW-UHFFFAOYSA-N
Smiles	COc1cccc(N)c1
InChI	InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3

InChI Key

NCBZRJODKRCREW-UHFFFAOYSA-N

Smiles

COc1cccc(N)c1

InChI

InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3

Property Name	Value
Molecular Formula	C7H9N1O1
Molecular Weight	123.07
AlogP	1.28
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	35.25
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C7H9N1O1

Molecular Weight

123.07

AlogP

1.28

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

35.25

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	536-90-3
NORMAN SUSDAT
FDA SRS	JXA144KX2I
PubChem	10824
ChemSpider	13869480.0

Resources

Reference

CAS NUMBER

536-90-3

NORMAN SUSDAT

FDA SRS

JXA144KX2I

PubChem

10824

ChemSpider

13869480.0

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-METHOXYANILINE

Structure

Physicochemical Descriptors

Cross References