EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TKZ3YG7SNF
EPA CompTox	DTXSID00181484

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TKZ3YG7SNF

EPA CompTox

DTXSID00181484


InChI Key	KYDNMMZJQGVHQM-UHFFFAOYSA-N
Smiles	OOC1(CCCCC1)OO
InChI	InChI=1S/C6H12O4/c7-9-6(10-8)4-2-1-3-5-6/h7-8H,1-5H2

InChI Key

KYDNMMZJQGVHQM-UHFFFAOYSA-N

Smiles

OOC1(CCCCC1)OO

InChI

InChI=1S/C6H12O4/c7-9-6(10-8)4-2-1-3-5-6/h7-8H,1-5H2

Property Name	Value
Molecular Formula	C6H12O4
Molecular Weight	148.07
AlogP	1.63
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	58.92
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C6H12O4

Molecular Weight

148.07

AlogP

1.63

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

58.92

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	2699-11-8
NORMAN SUSDAT
FDA SRS	TKZ3YG7SNF
PubChem	75911
ChemSpider	68416.0

Resources

Reference

CAS NUMBER

2699-11-8

NORMAN SUSDAT

FDA SRS

TKZ3YG7SNF

PubChem

75911

ChemSpider

68416.0

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

CYCLOHEXYLIDENE HYDROPEROXIDE

Structure

Physicochemical Descriptors

Cross References