EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I079354GSI
EPA CompTox	DTXSID7043829

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I079354GSI

EPA CompTox

DTXSID7043829


InChI Key	GEQNZVKIDIPGCO-UHFFFAOYSA-N
Smiles	COC1=CC(=C(C=C1)N)OC
InChI	InChI=1S/C8H11NO2/c1-10-6-3-4-7(9)8(5-6)11-2/h3-5H,9H2,1-2H3

InChI Key

GEQNZVKIDIPGCO-UHFFFAOYSA-N

Smiles

COC1=CC(=C(C=C1)N)OC

InChI

InChI=1S/C8H11NO2/c1-10-6-3-4-7(9)8(5-6)11-2/h3-5H,9H2,1-2H3

Property Name	Value
Molecular Formula	C8H11N1O2
Molecular Weight	153.08
AlogP	1.29
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	44.48
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H11N1O2

Molecular Weight

153.08

AlogP

1.29

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

44.48

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	2735-04-8
NORMAN SUSDAT
FDA SRS	I079354GSI
PubChem	17652
ChemSpider	16685.0

Resources

Reference

CAS NUMBER

2735-04-8

NORMAN SUSDAT

FDA SRS

I079354GSI

PubChem

17652

ChemSpider

16685.0

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...

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

Last update: Monday, 3 November 2025

2,4-DIMETHOXYANILINE

Structure

Physicochemical Descriptors

Cross References