EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30966428

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30966428


InChI Key	MRHJLSVXRAIRDK-UHFFFAOYSA-N
Smiles	OOC1(CCC(C)CC1)C(C)C
InChI	InChI=1/C10H20O2/c1-8(2)10(12-11)6-4-9(3)5-7-10/h8-9,11H,4-7H2,1-3H3

InChI Key

MRHJLSVXRAIRDK-UHFFFAOYSA-N

Smiles

OOC1(CCC(C)CC1)C(C)C

InChI

InChI=1/C10H20O2/c1-8(2)10(12-11)6-4-9(3)5-7-10/h8-9,11H,4-7H2,1-3H3

Property Name	Value
Molecular Formula	C10H20O2
Molecular Weight	172.15
AlogP	3.08
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	29.46
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H20O2

Molecular Weight

172.15

AlogP

3.08

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

29.46

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	52061-60-6
NORMAN SUSDAT
PubChem	21117888

Resources

Reference

CAS NUMBER

52061-60-6

NORMAN SUSDAT

PubChem

21117888

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...

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Last update: Monday, 3 November 2025

1-ISOPROPYL-4-METHYLCYCLOHEXYL HYDROPEROXIDE

Structure

Physicochemical Descriptors

Cross References