EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G3AC4XDN4A
EPA CompTox	DTXSID2058889

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G3AC4XDN4A

EPA CompTox

DTXSID2058889


InChI Key	JNXIFVSGXLGULI-UHFFFAOYSA-N
Smiles	Cc1ccc(C)n1c1ccccc1
InChI	InChI=1S/C12H13N/c1-10-8-9-11(2)13(10)12-6-4-3-5-7-12/h3-9H,1-2H3

InChI Key

JNXIFVSGXLGULI-UHFFFAOYSA-N

Smiles

Cc1ccc(C)n1c1ccccc1

InChI

InChI=1S/C12H13N/c1-10-8-9-11(2)13(10)12-6-4-3-5-7-12/h3-9H,1-2H3

Property Name	Value
Molecular Formula	C12H13N1
Molecular Weight	171.1
AlogP	3.09
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	4.93
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C12H13N1

Molecular Weight

171.1

AlogP

3.09

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

4.93

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	83-24-9
NORMAN SUSDAT
FDA SRS	G3AC4XDN4A
PubChem	66518
ChemSpider	59889.0

Resources

Reference

CAS NUMBER

83-24-9

NORMAN SUSDAT

FDA SRS

G3AC4XDN4A

PubChem

66518

ChemSpider

59889.0

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

1H-PYRROLE, 2,5-DIMETHYL-1-PHENYL-

Structure

Physicochemical Descriptors

Cross References