EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JRQ2PCL7ZU
EPA CompTox	DTXSID3059218

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JRQ2PCL7ZU

EPA CompTox

DTXSID3059218


InChI Key	RGXUCUWVGKLACF-UHFFFAOYSA-N
Smiles	Cc1cc(C[NH3+])ccc1
InChI	InChI=1S/C8H11N/c1-7-3-2-4-8(5-7)6-9/h2-5H,6,9H2,1H3

InChI Key

RGXUCUWVGKLACF-UHFFFAOYSA-N

Smiles

Cc1cc(C[NH3+])ccc1

InChI

InChI=1S/C8H11N/c1-7-3-2-4-8(5-7)6-9/h2-5H,6,9H2,1H3

Property Name	Value
Molecular Formula	C8H11N1
Molecular Weight	121.09
AlogP	1.45
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

1.45

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	100-81-2
NORMAN SUSDAT
FDA SRS	JRQ2PCL7ZU
PubChem	66015
ChemSpider	59406.0

Resources

Reference

CAS NUMBER

100-81-2

NORMAN SUSDAT

FDA SRS

JRQ2PCL7ZU

PubChem

66015

ChemSpider

59406.0

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

BENZENEMETHANAMINE, 3-METHYL-

Structure

Physicochemical Descriptors

Cross References