EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RA5QH2J020
EPA CompTox	DTXSID8059186

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RA5QH2J020

EPA CompTox

DTXSID8059186


InChI Key	KQTIIICEAUMSDG-UHFFFAOYSA-N
Smiles	OC(=O)CC(CC(=O)O)C(=O)O
InChI	InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

InChI Key

KQTIIICEAUMSDG-UHFFFAOYSA-N

Smiles

OC(=O)CC(CC(=O)O)C(=O)O

InChI

InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

Property Name	Value
Molecular Formula	C6H8O6
Molecular Weight	176.03
AlogP	-0.36
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	111.9
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C6H8O6

Molecular Weight

176.03

AlogP

-0.36

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

111.9

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	99-14-9
NORMAN SUSDAT
FDA SRS	RA5QH2J020
PubChem	14925
ChemSpider	14220.0

Resources

Reference

CAS NUMBER

99-14-9

NORMAN SUSDAT

FDA SRS

RA5QH2J020

PubChem

14925

ChemSpider

14220.0

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

1,2,3-PROPANETRICARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References