EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U5S3XX7F7H
EPA CompTox	DTXSID30227501

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U5S3XX7F7H

EPA CompTox

DTXSID30227501


InChI Key	IQBFHKGECNYUMS-UHFFFAOYSA-N
Smiles	Cn1c(C)c(C)c(C)c1C
InChI	InChI=1S/C9H15N/c1-6-7(2)9(4)10(5)8(6)3/h1-5H3

InChI Key

IQBFHKGECNYUMS-UHFFFAOYSA-N

Smiles

Cn1c(C)c(C)c(C)c1C

InChI

InChI=1S/C9H15N/c1-6-7(2)9(4)10(5)8(6)3/h1-5H3

Property Name	Value
Molecular Formula	C9H15N1
Molecular Weight	137.12
AlogP	2.26
Hydrogen Bond Acceptor	1.0
Polar Surface Area	4.93
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C9H15N1

Molecular Weight

137.12

AlogP

2.26

Hydrogen Bond Acceptor

1.0

Polar Surface Area

4.93

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	767-76-0
NORMAN SUSDAT
FDA SRS	U5S3XX7F7H
PubChem	69847
ChemSpider	63043.0

Resources

Reference

CAS NUMBER

767-76-0

NORMAN SUSDAT

FDA SRS

U5S3XX7F7H

PubChem

69847

ChemSpider

63043.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,2,3,4,5-PENTAMETHYL-1H-PYRROLE

Structure

Physicochemical Descriptors

Cross References