EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S4P75CM364
EPA CompTox	DTXSID80166693

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S4P75CM364

EPA CompTox

DTXSID80166693


InChI Key	GTLMTHAWEBRMGI-UHFFFAOYSA-N
Smiles	Cc1cc(C2CCCCC2)c(O)cc1
InChI	InChI=1S/C13H18O/c1-10-7-8-13(14)12(9-10)11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3

InChI Key

GTLMTHAWEBRMGI-UHFFFAOYSA-N

Smiles

Cc1cc(C2CCCCC2)c(O)cc1

InChI

InChI=1S/C13H18O/c1-10-7-8-13(14)12(9-10)11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3

Property Name	Value
Molecular Formula	C13H18O1
Molecular Weight	190.14
AlogP	3.75
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	20.23
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H18O1

Molecular Weight

190.14

AlogP

3.75

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

20.23

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	1596-09-4
NORMAN SUSDAT
FDA SRS	S4P75CM364
PubChem	74134
ChemSpider	66745.0

Resources

Reference

CAS NUMBER

1596-09-4

NORMAN SUSDAT

FDA SRS

S4P75CM364

PubChem

74134

ChemSpider

66745.0

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

PHENOL, 2-CYCLOHEXYL-4-METHYL-

Structure

Physicochemical Descriptors

Cross References