EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	215ZV6RPXL
EPA CompTox	DTXSID8041872

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

215ZV6RPXL

EPA CompTox

DTXSID8041872


InChI Key	ITEQSCBLCCNACE-UHFFFAOYSA-N
Smiles	CN(C)C(=O)OC1=CC(=O)CC(C)(C)C1
InChI	InChI=1S/C11H17NO3/c1-11(2)6-8(13)5-9(7-11)15-10(14)12(3)4/h5H,6-7H2,1-4H3

InChI Key

ITEQSCBLCCNACE-UHFFFAOYSA-N

Smiles

CN(C)C(=O)OC1=CC(=O)CC(C)(C)C1

InChI

InChI=1S/C11H17NO3/c1-11(2)6-8(13)5-9(7-11)15-10(14)12(3)4/h5H,6-7H2,1-4H3

Property Name	Value
Molecular Formula	C11H17N1O3
Molecular Weight	211.12
AlogP	1.96
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	46.61
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H17N1O3

Molecular Weight

211.12

AlogP

1.96

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

46.61

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	122-15-6
NORMAN SUSDAT
FDA SRS	215ZV6RPXL
PubChem	31201
ChemSpider	28942.0

Resources

Reference

CAS NUMBER

122-15-6

NORMAN SUSDAT

FDA SRS

215ZV6RPXL

PubChem

31201

ChemSpider

28942.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

DIMETAN

Structure

Physicochemical Descriptors

Cross References