EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W25UA8SBN5
EPA CompTox	DTXSID70234799

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W25UA8SBN5

EPA CompTox

DTXSID70234799


InChI Key	SJNUIPWTKYVVGI-UHFFFAOYSA-N
Smiles	CCCCCCCCCc1cc(c(O)c(c1)C(C)(C)c1ccccc1)C(C)(C)c1ccccc1
InChI	InChI=1S/C33H44O/c1-6-7-8-9-10-11-14-19-26-24-29(32(2,3)27-20-15-12-16-21-27)31(34)30(25-26)33(4,5)28-22-17-13-18-23-28/h12-13,15-18,20-25,34H,6-11,14,19H2,1-5H3

InChI Key

SJNUIPWTKYVVGI-UHFFFAOYSA-N

Smiles

CCCCCCCCCc1cc(c(O)c(c1)C(C)(C)c1ccccc1)C(C)(C)c1ccccc1

InChI

InChI=1S/C33H44O/c1-6-7-8-9-10-11-14-19-26-24-29(32(2,3)27-20-15-12-16-21-27)31(34)30(25-26)33(4,5)28-22-17-13-18-23-28/h12-13,15-18,20-25,34H,6-11,14,19H2,1-5H3

Property Name	Value
Molecular Formula	C33H44O1
Molecular Weight	456.34
AlogP	9.34
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	20.23
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C33H44O1

Molecular Weight

456.34

AlogP

9.34

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

20.23

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	85586-70-5
NORMAN SUSDAT
FDA SRS	W25UA8SBN5
PubChem	3020831
ChemSpider	2287617.0

Resources

Reference

CAS NUMBER

85586-70-5

NORMAN SUSDAT

FDA SRS

W25UA8SBN5

PubChem

3020831

ChemSpider

2287617.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2,6-BIS(1-METHYL-1-PHENYLETHYL)-4-NONYLPHENOL

Structure

Physicochemical Descriptors

Cross References