EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MOA3SO592J
EPA CompTox	DTXSID00179881

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MOA3SO592J

EPA CompTox

DTXSID00179881


InChI Key	OTIZTAXUFMCICV-UHFFFAOYSA-N
Smiles	CC(C)(C)C(=O)OCC(=O)c1ccccc1
InChI	InChI=1S/C13H16O3/c1-13(2,3)12(15)16-9-11(14)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3

InChI Key

OTIZTAXUFMCICV-UHFFFAOYSA-N

Smiles

CC(C)(C)C(=O)OCC(=O)c1ccccc1

InChI

InChI=1S/C13H16O3/c1-13(2,3)12(15)16-9-11(14)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3

Property Name	Value
Molecular Formula	C13H16O3
Molecular Weight	220.11
AlogP	2.46
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	43.37
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H16O3

Molecular Weight

220.11

AlogP

2.46

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

43.37

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	2522-81-8
NORMAN SUSDAT
FDA SRS	MOA3SO592J
PubChem	71114
ChemSpider	64265.0

Resources

Reference

CAS NUMBER

2522-81-8

NORMAN SUSDAT

FDA SRS

MOA3SO592J

PubChem

71114

ChemSpider

64265.0

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

PIBECARB

Structure

Physicochemical Descriptors

Cross References