EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XY34EQP4HG
EPA CompTox	DTXSID10163453

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XY34EQP4HG

EPA CompTox

DTXSID10163453


InChI Key	RLIPQCDHACHPJW-UHFFFAOYSA-N
Smiles	Cc1ccc(N)c(C)c1C
InChI	InChI=1S/C9H13N/c1-6-4-5-9(10)8(3)7(6)2/h4-5H,10H2,1-3H3

InChI Key

RLIPQCDHACHPJW-UHFFFAOYSA-N

Smiles

Cc1ccc(N)c(C)c1C

InChI

InChI=1S/C9H13N/c1-6-4-5-9(10)8(3)7(6)2/h4-5H,10H2,1-3H3

Property Name	Value
Molecular Formula	C9H13N1
Molecular Weight	135.1
AlogP	2.19
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	26.02
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C9H13N1

Molecular Weight

135.1

AlogP

2.19

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

26.02

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	1467-35-2
NORMAN SUSDAT
FDA SRS	XY34EQP4HG
PubChem	73844
ChemSpider	66478.0

Resources

Reference

CAS NUMBER

1467-35-2

NORMAN SUSDAT

FDA SRS

XY34EQP4HG

PubChem

73844

ChemSpider

66478.0

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...

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Last update: Monday, 3 November 2025

2,3,4-TRIMETHYLANILINE

Structure

Physicochemical Descriptors

Cross References