EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6E65R48EBN
EPA CompTox	DTXSID7062033

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6E65R48EBN

EPA CompTox

DTXSID7062033


InChI Key	PKGWLCZTTHWKIZ-UHFFFAOYSA-N
Smiles	Oc1ccc(OCC(=O)[O-])cc1
InChI	InChI=1S/C8H8O4/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4,9H,5H2,(H,10,11)

InChI Key

PKGWLCZTTHWKIZ-UHFFFAOYSA-N

Smiles

Oc1ccc(OCC(=O)[O-])cc1

InChI

InChI=1S/C8H8O4/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4,9H,5H2,(H,10,11)

Property Name	Value
Molecular Formula	C8H8O4
Molecular Weight	168.04
AlogP	0.86
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	66.76
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H8O4

Molecular Weight

168.04

AlogP

0.86

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

66.76

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	1878-84-8
NORMAN SUSDAT
FDA SRS	6E65R48EBN
PubChem	15881
ChemSpider	15094.0

Resources

Reference

CAS NUMBER

1878-84-8

NORMAN SUSDAT

FDA SRS

6E65R48EBN

PubChem

15881

ChemSpider

15094.0

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

ACETIC ACID, (4-HYDROXYPHENOXY)-

Structure

Physicochemical Descriptors

Cross References