EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7XVJ7M46AV
EPA CompTox	DTXSID50219625

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7XVJ7M46AV

EPA CompTox

DTXSID50219625


InChI Key	YPZJKRRAQSWQCI-UHFFFAOYSA-N
Smiles	CC(C)CCOC(=O)CC1(O)CCCCC1
InChI	InChI=1S/C13H24O3/c1-11(2)6-9-16-12(14)10-13(15)7-4-3-5-8-13/h11,15H,3-10H2,1-2H3

InChI Key

YPZJKRRAQSWQCI-UHFFFAOYSA-N

Smiles

CC(C)CCOC(=O)CC1(O)CCCCC1

InChI

InChI=1S/C13H24O3/c1-11(2)6-9-16-12(14)10-13(15)7-4-3-5-8-13/h11,15H,3-10H2,1-2H3

Property Name	Value
Molecular Formula	C13H24O3
Molecular Weight	228.17
AlogP	2.66
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	46.53
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H24O3

Molecular Weight

228.17

AlogP

2.66

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

46.53

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	6946-66-3
NORMAN SUSDAT
FDA SRS	7XVJ7M46AV
PubChem	81376
ChemSpider	73424.0

Resources

Reference

CAS NUMBER

6946-66-3

NORMAN SUSDAT

FDA SRS

7XVJ7M46AV

PubChem

81376

ChemSpider

73424.0

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

3-METHYLBUTYL 1-HYDROXYCYCLOHEXANEACETATE

Structure

Physicochemical Descriptors

Cross References