EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MAV10JRD6L
EPA CompTox	DTXSID4025533

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MAV10JRD6L

EPA CompTox

DTXSID4025533


InChI Key	XSZYESUNPWGWFQ-UHFFFAOYSA-N
Smiles	CC1CCC(CC1)C(C)(C)OO
InChI	InChI=1S/C10H20O2/c1-8-4-6-9(7-5-8)10(2,3)12-11/h8-9,11H,4-7H2,1-3H3/t8-,9+

InChI Key

XSZYESUNPWGWFQ-UHFFFAOYSA-N

Smiles

CC1CCC(CC1)C(C)(C)OO

InChI

InChI=1S/C10H20O2/c1-8-4-6-9(7-5-8)10(2,3)12-11/h8-9,11H,4-7H2,1-3H3/t8-,9+

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	80-47-7
NORMAN SUSDAT
FDA SRS	MAV10JRD6L
PubChem	6644
ChemSpider	6392.0

Resources

Reference

CAS NUMBER

80-47-7

NORMAN SUSDAT

FDA SRS

MAV10JRD6L

PubChem

6644

ChemSpider

6392.0

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

P-MENTHANE HYDROPEROXIDE

Structure

Physicochemical Descriptors

Cross References