EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30875420

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30875420


InChI Key	HNMJDLVMIUDJNH-UHFFFAOYSA-N
Smiles	OC1CC(CCC1)c2ccc(cc2O)C(C)(C)CCCCCCC
InChI	InChI=1S/C22H36O2/c1-4-5-6-7-8-14-22(2,3)18-12-13-20(21(24)16-18)17-10-9-11-19(23)15-17/h12-13,16-17,19,23-24H,4-11,14-15H2,1-3H3

InChI Key

HNMJDLVMIUDJNH-UHFFFAOYSA-N

Smiles

OC1CC(CCC1)c2ccc(cc2O)C(C)(C)CCCCCCC

InChI

InChI=1S/C22H36O2/c1-4-5-6-7-8-14-22(2,3)18-12-13-20(21(24)16-18)17-10-9-11-19(23)15-17/h12-13,16-17,19,23-24H,4-11,14-15H2,1-3H3

Property Name	Value
Molecular Formula	C22H36O2
Molecular Weight	332.27
AlogP	6.05
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	40.46
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C22H36O2

Molecular Weight

332.27

AlogP

6.05

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

40.46

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	70434-92-3
NORMAN SUSDAT
PubChem	12788230
ChemSpider	10442937.0

Resources

Reference

CAS NUMBER

70434-92-3

NORMAN SUSDAT

PubChem

12788230

ChemSpider

10442937.0

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...

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Last update: Monday, 3 November 2025

PHENOL, 5-(1,1-DIMETHYLOCTYL)-2-(3-HYDROXYCYCLOH

Structure

Physicochemical Descriptors

Cross References