EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MHX72W1ZQV
EPA CompTox	DTXSID0022066

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MHX72W1ZQV

EPA CompTox

DTXSID0022066


InChI Key	HRXZRAXKKNUKRF-UHFFFAOYSA-N
Smiles	CCc1ccc(N)cc1
InChI	InChI=1S/C8H11N/c1-2-7-3-5-8(9)6-4-7/h3-6H,2,9H2,1H3

InChI Key

HRXZRAXKKNUKRF-UHFFFAOYSA-N

Smiles

CCc1ccc(N)cc1

InChI

InChI=1S/C8H11N/c1-2-7-3-5-8(9)6-4-7/h3-6H,2,9H2,1H3

Property Name	Value
Molecular Formula	C8H11N1
Molecular Weight	121.09
AlogP	1.83
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	26.02
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C8H11N1

Molecular Weight

121.09

AlogP

1.83

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

26.02

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	589-16-2
NORMAN SUSDAT
FDA SRS	MHX72W1ZQV
PubChem	11504
ChemSpider	21106525.0

Resources

Reference

CAS NUMBER

589-16-2

NORMAN SUSDAT

FDA SRS

MHX72W1ZQV

PubChem

11504

ChemSpider

21106525.0

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

4-ETHYLANILINE

Structure

Physicochemical Descriptors

Cross References