EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	70BK60I8RP
EPA CompTox	DTXSID1020697

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

70BK60I8RP

EPA CompTox

DTXSID1020697


InChI Key	ATMNQRRJNBCQJO-UHFFFAOYSA-N
Smiles	CCCCCCOc1cc(C)c(O)c(C)c1C
InChI	InChI=1S/C15H24O2/c1-5-6-7-8-9-17-14-10-11(2)15(16)13(4)12(14)3/h10,16H,5-9H2,1-4H3

InChI Key

ATMNQRRJNBCQJO-UHFFFAOYSA-N

Smiles

CCCCCCOc1cc(C)c(O)c(C)c1C

InChI

InChI=1S/C15H24O2/c1-5-6-7-8-9-17-14-10-11(2)15(16)13(4)12(14)3/h10,16H,5-9H2,1-4H3

Property Name	Value
Molecular Formula	C15H24O2
Molecular Weight	236.18
AlogP	4.28
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	29.46
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C15H24O2

Molecular Weight

236.18

AlogP

4.28

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

29.46

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	148081-72-5
NORMAN SUSDAT
FDA SRS	70BK60I8RP
PubChem	119193

Resources

Reference

CAS NUMBER

148081-72-5

NORMAN SUSDAT

FDA SRS

70BK60I8RP

PubChem

119193

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

1-O-HEXYL-2,3,5-TRIMETHYLHYDROQUINONE

Structure

Physicochemical Descriptors

Cross References