EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90204292

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90204292


InChI Key	PUACTIIESPYWSI-UHFFFAOYSA-N
Smiles	CC(C)c1cnccc1
InChI	InChI=1S/C8H11N/c1-7(2)8-4-3-5-9-6-8/h3-7H,1-2H3

InChI Key

PUACTIIESPYWSI-UHFFFAOYSA-N

Smiles

CC(C)c1cnccc1

InChI

InChI=1S/C8H11N/c1-7(2)8-4-3-5-9-6-8/h3-7H,1-2H3

Property Name	Value
Molecular Formula	C8H11N1
Molecular Weight	121.09
AlogP	2.21
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	12.89
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C8H11N1

Molecular Weight

121.09

AlogP

2.21

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

12.89

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	55740-80-2
NORMAN SUSDAT
PubChem	221132
ChemSpider	82473.0

Resources

Reference

CAS NUMBER

55740-80-2

NORMAN SUSDAT

PubChem

221132

ChemSpider

82473.0

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

(S)-3-(ISOPROPYL)PYRIDINE

Structure

Physicochemical Descriptors

Cross References