EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CC6J4EUV9T
EPA CompTox	DTXSID3064196

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CC6J4EUV9T

EPA CompTox

DTXSID3064196


InChI Key	ANWMNLAAFDCKMT-UHFFFAOYSA-N
Smiles	OC(=O)COc1c(C=O)cccc1
InChI	InChI=1S/C9H8O4/c10-5-7-3-1-2-4-8(7)13-6-9(11)12/h1-5H,6H2,(H,11,12)

InChI Key

ANWMNLAAFDCKMT-UHFFFAOYSA-N

Smiles

OC(=O)COc1c(C=O)cccc1

InChI

InChI=1S/C9H8O4/c10-5-7-3-1-2-4-8(7)13-6-9(11)12/h1-5H,6H2,(H,11,12)

Property Name	Value
Molecular Formula	C9H8O4
Molecular Weight	180.04
AlogP	0.96
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	63.6
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H8O4

Molecular Weight

180.04

AlogP

0.96

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

63.6

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	6280-80-4
NORMAN SUSDAT
FDA SRS	CC6J4EUV9T
PubChem	46533
ChemSpider	42337.0

Resources

Reference

CAS NUMBER

6280-80-4

NORMAN SUSDAT

FDA SRS

CC6J4EUV9T

PubChem

46533

ChemSpider

42337.0

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, (2-FORMYLPHENOXY)-

Structure

Physicochemical Descriptors

Cross References