EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G24Q87676A
EPA CompTox	DTXSID0062187

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G24Q87676A

EPA CompTox

DTXSID0062187


InChI Key	NIJWAAUHTPDGOM-UHFFFAOYSA-N
Smiles	C(Cc1ccccn1)c2ccccc2
InChI	InChI=1S/C13H13N/c1-2-6-12(7-3-1)9-10-13-8-4-5-11-14-13/h1-8,11H,9-10H2

InChI Key

NIJWAAUHTPDGOM-UHFFFAOYSA-N

Smiles

C(Cc1ccccn1)c2ccccc2

InChI

InChI=1S/C13H13N/c1-2-6-12(7-3-1)9-10-13-8-4-5-11-14-13/h1-8,11H,9-10H2

Property Name	Value
Molecular Formula	C13H13N1
Molecular Weight	183.1
AlogP	2.87
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	12.89
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H13N1

Molecular Weight

183.1

AlogP

2.87

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

12.89

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	2116-62-3
NORMAN SUSDAT
FDA SRS	G24Q87676A
PubChem	75028
ChemSpider	67581.0

Resources

Reference

CAS NUMBER

2116-62-3

NORMAN SUSDAT

FDA SRS

G24Q87676A

PubChem

75028

ChemSpider

67581.0

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

PYRIDINE, 2-(2-PHENYLETHYL)-

Structure

Physicochemical Descriptors

Cross References