EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5T206015T5
EPA CompTox	DTXSID40865478

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5T206015T5

EPA CompTox

DTXSID40865478


InChI Key	MXUNKHLAEDCYJL-UHFFFAOYSA-N
Smiles	Cc1cccc(c1)N1CC(CO)OC1=O
InChI	InChI=1S/C11H13NO3/c1-8-3-2-4-9(5-8)12-6-10(7-13)15-11(12)14/h2-5,10,13H,6-7H2,1H3

InChI Key

MXUNKHLAEDCYJL-UHFFFAOYSA-N

Smiles

Cc1cccc(c1)N1CC(CO)OC1=O

InChI

InChI=1S/C11H13NO3/c1-8-3-2-4-9(5-8)12-6-10(7-13)15-11(12)14/h2-5,10,13H,6-7H2,1H3

Property Name	Value
Molecular Formula	C11H13N1O3
Molecular Weight	207.09
AlogP	1.31
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	49.77
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H13N1O3

Molecular Weight

207.09

AlogP

1.31

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

49.77

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	29218-27-7
NORMAN SUSDAT
FDA SRS	5T206015T5
PubChem	34521
ChemSpider	31769.0

Resources

Reference

CAS NUMBER

29218-27-7

NORMAN SUSDAT

FDA SRS

5T206015T5

PubChem

34521

ChemSpider

31769.0

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

TOLOXATONE

Structure

Physicochemical Descriptors

Cross References