EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RJ9Y9Y3D7B
EPA CompTox	DTXSID80239750

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RJ9Y9Y3D7B

EPA CompTox

DTXSID80239750


InChI Key	QFKRWIHLPCNTDS-UHFFFAOYSA-N
Smiles	COCc1cc(C2CCCC2)c(O)c(c1)C(C)(C)C
InChI	InChI=1S/C17H26O2/c1-17(2,3)15-10-12(11-19-4)9-14(16(15)18)13-7-5-6-8-13/h9-10,13,18H,5-8,11H2,1-4H3

InChI Key

QFKRWIHLPCNTDS-UHFFFAOYSA-N

Smiles

COCc1cc(C2CCCC2)c(O)c(c1)C(C)(C)C

InChI

InChI=1S/C17H26O2/c1-17(2,3)15-10-12(11-19-4)9-14(16(15)18)13-7-5-6-8-13/h9-10,13,18H,5-8,11H2,1-4H3

Property Name	Value
Molecular Formula	C17H26O2
Molecular Weight	262.19
AlogP	4.49
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	29.46
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C17H26O2

Molecular Weight

262.19

AlogP

4.49

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

29.46

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	93840-45-0
NORMAN SUSDAT
FDA SRS	RJ9Y9Y3D7B
PubChem	3022569
ChemSpider	2289036.0

Resources

Reference

CAS NUMBER

93840-45-0

NORMAN SUSDAT

FDA SRS

RJ9Y9Y3D7B

PubChem

3022569

ChemSpider

2289036.0

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

6-TERT-BUTYL-2-CYCLOPENTYL-4-(METHOXYMETHYL)PHENOL

Structure

Physicochemical Descriptors

Cross References