EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6VT26QXR4K
EPA CompTox	DTXSID30209322

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6VT26QXR4K

EPA CompTox

DTXSID30209322


InChI Key	DXFHTTURPLMPOT-UHFFFAOYSA-N
Smiles	CN1CCC(=CC1)C1(C)OCCO1
InChI	InChI=1S/C10H17NO2/c1-10(12-7-8-13-10)9-3-5-11(2)6-4-9/h3H,4-8H2,1-2H3

InChI Key

DXFHTTURPLMPOT-UHFFFAOYSA-N

Smiles

CN1CCC(=CC1)C1(C)OCCO1

InChI

InChI=1S/C10H17NO2/c1-10(12-7-8-13-10)9-3-5-11(2)6-4-9/h3H,4-8H2,1-2H3

Property Name	Value
Molecular Formula	C10H17N1O2
Molecular Weight	183.13
AlogP	1.01
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	21.7
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H17N1O2

Molecular Weight

183.13

AlogP

1.01

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

21.7

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	60553-32-4
NORMAN SUSDAT
FDA SRS	6VT26QXR4K
PubChem	108963
ChemSpider	97989.0

Resources

Reference

CAS NUMBER

60553-32-4

NORMAN SUSDAT

FDA SRS

6VT26QXR4K

PubChem

108963

ChemSpider

97989.0

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

1,2,3,6-TETRAHYDRO-1-METHYL-4-(2-METHYL-1,3-DIOXOLAN-2-YL)PYRIDINE

Structure

Physicochemical Descriptors

Cross References