EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	OI9LF0H4MM
EPA CompTox	DTXSID80207217

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

OI9LF0H4MM

EPA CompTox

DTXSID80207217


InChI Key	UWKQJZCTQGMHKD-UHFFFAOYSA-N
Smiles	CC(C)(C)C1=NC(=CC=C1)C(C)(C)C
InChI	InChI=1S/C13H21N/c1-12(2,3)10-8-7-9-11(14-10)13(4,5)6/h7-9H,1-6H3

InChI Key

UWKQJZCTQGMHKD-UHFFFAOYSA-N

Smiles

CC(C)(C)C1=NC(=CC=C1)C(C)(C)C

InChI

InChI=1S/C13H21N/c1-12(2,3)10-8-7-9-11(14-10)13(4,5)6/h7-9H,1-6H3

Property Name	Value
Molecular Formula	C13H21N1
Molecular Weight	191.17
AlogP	3.68
Hydrogen Bond Acceptor	1.0
Polar Surface Area	12.89
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H21N1

Molecular Weight

191.17

AlogP

3.68

Hydrogen Bond Acceptor

1.0

Polar Surface Area

12.89

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	585-48-8
NORMAN SUSDAT
FDA SRS	OI9LF0H4MM
PubChem	68510
ChemSpider	61785.0

Resources

Reference

CAS NUMBER

585-48-8

NORMAN SUSDAT

FDA SRS

OI9LF0H4MM

PubChem

68510

ChemSpider

61785.0

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

2,6-DI-TERT-BUTYLPYRIDINE

Structure

Physicochemical Descriptors

Cross References