EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V2SA82PM2M
EPA CompTox	DTXSID50193097

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V2SA82PM2M

EPA CompTox

DTXSID50193097


InChI Key	ADHASKYQWAONSZ-UHFFFAOYSA-N
Smiles	Cc1cc(cc(C)n1)c1cccc(N)c1
InChI	InChI=1S/C13H14N2/c1-9-6-12(7-10(2)15-9)11-4-3-5-13(14)8-11/h3-8H,14H2,1-2H3

InChI Key

ADHASKYQWAONSZ-UHFFFAOYSA-N

Smiles

Cc1cc(cc(C)n1)c1cccc(N)c1

InChI

InChI=1S/C13H14N2/c1-9-6-12(7-10(2)15-9)11-4-3-5-13(14)8-11/h3-8H,14H2,1-2H3

Property Name	Value
Molecular Formula	C13H14N2
Molecular Weight	198.12
AlogP	2.95
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	38.91
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H14N2

Molecular Weight

198.12

AlogP

2.95

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

38.91

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	40034-51-3
NORMAN SUSDAT
FDA SRS	V2SA82PM2M
PubChem	3016150
ChemSpider	2284149.0

Resources

Reference

CAS NUMBER

40034-51-3

NORMAN SUSDAT

FDA SRS

V2SA82PM2M

PubChem

3016150

ChemSpider

2284149.0

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-(2,6-DIMETHYL-4-PYRIDYL)ANILINE

Structure

Physicochemical Descriptors

Cross References