EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X7SS9GUA9Q
EPA CompTox	DTXSID70180308

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X7SS9GUA9Q

EPA CompTox

DTXSID70180308


InChI Key	OKBGUIZGNSPYGU-UHFFFAOYSA-N
Smiles	Cc1c(O)c(O)cc(c1)C(C)(C)CC(C)(C)C
InChI	InChI=1S/C15H24O2/c1-10-7-11(8-12(16)13(10)17)15(5,6)9-14(2,3)4/h7-8,16-17H,9H2,1-6H3

InChI Key

OKBGUIZGNSPYGU-UHFFFAOYSA-N

Smiles

Cc1c(O)c(O)cc(c1)C(C)(C)CC(C)(C)C

InChI

InChI=1S/C15H24O2/c1-10-7-11(8-12(16)13(10)17)15(5,6)9-14(2,3)4/h7-8,16-17H,9H2,1-6H3

Property Name	Value
Molecular Formula	C15H24O2
Molecular Weight	236.18
AlogP	4.12
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	40.46
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C15H24O2

Molecular Weight

236.18

AlogP

4.12

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

40.46

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	2563-08-8
NORMAN SUSDAT
FDA SRS	X7SS9GUA9Q
PubChem	75716
ChemSpider	68234.0

Resources

Reference

CAS NUMBER

2563-08-8

NORMAN SUSDAT

FDA SRS

X7SS9GUA9Q

PubChem

75716

ChemSpider

68234.0

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-METHYL-5-(1,1,3,3-TETRAMETHYLBUTYL)PYROCATECHOL

Structure

Physicochemical Descriptors

Cross References