EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N25Q2VRG6U
EPA CompTox	DTXSID40176657

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N25Q2VRG6U

EPA CompTox

DTXSID40176657


InChI Key	KEUANYXDVWBCRM-UHFFFAOYSA-N
Smiles	Cc1cc(c(O)c(O)c1)C(C)(C)CC(C)(C)C
InChI	InChI=1S/C15H24O2/c1-10-7-11(13(17)12(16)8-10)15(5,6)9-14(2,3)4/h7-8,16-17H,9H2,1-6H3

InChI Key

KEUANYXDVWBCRM-UHFFFAOYSA-N

Smiles

Cc1cc(c(O)c(O)c1)C(C)(C)CC(C)(C)C

InChI

InChI=1S/C15H24O2/c1-10-7-11(13(17)12(16)8-10)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	2213-68-5
NORMAN SUSDAT
FDA SRS	N25Q2VRG6U
PubChem	75175
ChemSpider	67721.0

Resources

Reference

CAS NUMBER

2213-68-5

NORMAN SUSDAT

FDA SRS

N25Q2VRG6U

PubChem

75175

ChemSpider

67721.0

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

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

Structure

Physicochemical Descriptors

Cross References