EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HC7X7VH2YG
EPA CompTox	DTXSID20204700

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HC7X7VH2YG

EPA CompTox

DTXSID20204700


InChI Key	VIZWSBKJYCBUCA-UHFFFAOYSA-N
Smiles	OC(=O)C(=O)CC(=O)CC(=O)C(=O)O
InChI	InChI=1S/C7H6O7/c8-3(1-4(9)6(11)12)2-5(10)7(13)14/h1-2H2,(H,11,12)(H,13,14)

InChI Key

VIZWSBKJYCBUCA-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C7H6O7/c8-3(1-4(9)6(11)12)2-5(10)7(13)14/h1-2H2,(H,11,12)(H,13,14)

Property Name	Value
Molecular Formula	C7H6O7
Molecular Weight	202.01
AlogP	-1.36
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	125.81
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C7H6O7

Molecular Weight

202.01

AlogP

-1.36

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

125.81

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	5617-54-9
NORMAN SUSDAT
FDA SRS	HC7X7VH2YG
PubChem	79719
ChemSpider	72018.0

Resources

Reference

CAS NUMBER

5617-54-9

NORMAN SUSDAT

FDA SRS

HC7X7VH2YG

PubChem

79719

ChemSpider

72018.0

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

2,4,6-TRIOXOHEPTANEDIOIC ACID

Structure

Physicochemical Descriptors

Cross References