EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HTL4B7G3HH

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HTL4B7G3HH


InChI Key	CNOPDZWOYFOHGN-UHFFFAOYSA-N
Smiles	CC(O)/C=C/C1=C(C)CCCC1(C)C
InChI	InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,11,14H,5-6,9H2,1-4H3

InChI Key

CNOPDZWOYFOHGN-UHFFFAOYSA-N

Smiles

CC(O)/C=C/C1=C(C)CCCC1(C)C

InChI

InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,11,14H,5-6,9H2,1-4H3

Property Name	Value
Molecular Formula	C13H22O1
Molecular Weight	194.17
AlogP	3.45
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	20.23
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H22O1

Molecular Weight

194.17

AlogP

3.45

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

20.23

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	472-80-0
NORMAN SUSDAT
FDA SRS	HTL4B7G3HH
PubChem	5373729
ChemSpider	4523692.0

Resources

Reference

CAS NUMBER

472-80-0

NORMAN SUSDAT

FDA SRS

HTL4B7G3HH

PubChem

5373729

ChemSpider

4523692.0

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-BUTEN-2-OL, 4-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-

Structure

Physicochemical Descriptors

Cross References