EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	460837ILID
EPA CompTox	DTXSID20889273

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

460837ILID

EPA CompTox

DTXSID20889273


InChI Key	IDGMBCFBOMJIMX-UHFFFAOYSA-N
Smiles	CC(CO)CCCC1CCCCC1
InChI	InChI=1S/C12H24O/c1-11(10-13)6-5-9-12-7-3-2-4-8-12/h11-13H,2-10H2,1H3

InChI Key

IDGMBCFBOMJIMX-UHFFFAOYSA-N

Smiles

CC(CO)CCCC1CCCCC1

InChI

InChI=1S/C12H24O/c1-11(10-13)6-5-9-12-7-3-2-4-8-12/h11-13H,2-10H2,1H3

Property Name	Value
Molecular Formula	C12H24O1
Molecular Weight	184.18
AlogP	3.37
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	20.23
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C12H24O1

Molecular Weight

184.18

AlogP

3.37

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

20.23

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	1141487-54-8
NORMAN SUSDAT
FDA SRS	460837ILID
PubChem	44192644
ChemSpider	29272379.0

Resources

Reference

CAS NUMBER

1141487-54-8

NORMAN SUSDAT

FDA SRS

460837ILID

PubChem

44192644

ChemSpider

29272379.0

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

CYCLOHEXANEPENTANOL, .BETA.-METHYL-

Structure

Physicochemical Descriptors

Cross References