EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80191783

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80191783


InChI Key	FIKUHWAANCXBGJ-UHFFFAOYSA-N
Smiles	CCOc1c(OCC)cc(CC(=O)O)cc1
InChI	InChI=1S/C12H16O4/c1-3-15-10-6-5-9(8-12(13)14)7-11(10)16-4-2/h5-7H,3-4,8H2,1-2H3,(H,13,14)

InChI Key

FIKUHWAANCXBGJ-UHFFFAOYSA-N

Smiles

CCOc1c(OCC)cc(CC(=O)O)cc1

InChI

InChI=1S/C12H16O4/c1-3-15-10-6-5-9(8-12(13)14)7-11(10)16-4-2/h5-7H,3-4,8H2,1-2H3,(H,13,14)

Property Name	Value
Molecular Formula	C12H16O4
Molecular Weight	224.1
AlogP	2.11
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	55.76
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H16O4

Molecular Weight

224.1

AlogP

2.11

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

55.76

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	38464-04-9
NORMAN SUSDAT
PubChem	579813
ChemSpider	239015.0

Resources

Reference

CAS NUMBER

38464-04-9

NORMAN SUSDAT

PubChem

579813

ChemSpider

239015.0

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

3,4-DIETHOXYPHENYLACETIC ACID

Structure

Physicochemical Descriptors

Cross References