EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XE9KKL972R
EPA CompTox	DTXSID0025862

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XE9KKL972R

EPA CompTox

DTXSID0025862


InChI Key	WEZAHYDFZNTGKE-UHFFFAOYSA-N
Smiles	CCOc1cccc(N)c1
InChI	InChI=1S/C8H11NO/c1-2-10-8-5-3-4-7(9)6-8/h3-6H,2,9H2,1H3

InChI Key

WEZAHYDFZNTGKE-UHFFFAOYSA-N

Smiles

CCOc1cccc(N)c1

InChI

InChI=1S/C8H11NO/c1-2-10-8-5-3-4-7(9)6-8/h3-6H,2,9H2,1H3

Property Name	Value
Molecular Formula	C8H11N1O1
Molecular Weight	137.08
AlogP	1.67
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	35.25
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H11N1O1

Molecular Weight

137.08

AlogP

1.67

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

35.25

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	621-33-0
NORMAN SUSDAT
FDA SRS	XE9KKL972R
PubChem	12120
ChemSpider	644660.0

Resources

Reference

CAS NUMBER

621-33-0

NORMAN SUSDAT

FDA SRS

XE9KKL972R

PubChem

12120

ChemSpider

644660.0

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-ETHOXYANILINE

Structure

Physicochemical Descriptors

Cross References