EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60234460

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60234460


InChI Key	OMODHVXQNAUNEM-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCc1cc(O)c(O)cc1CCCCCCCCCCCCCC
InChI	InChI=1S/C34H62O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-29-33(35)34(36)30-32(31)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,35-36H,3-28H2,1-2H3

InChI Key

OMODHVXQNAUNEM-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCc1cc(O)c(O)cc1CCCCCCCCCCCCCC

InChI

InChI=1S/C34H62O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-29-33(35)34(36)30-32(31)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,35-36H,3-28H2,1-2H3

Property Name	Value
Molecular Formula	C34H62O2
Molecular Weight	502.47
AlogP	11.59
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	26.0
Polar Surface Area	40.46
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C34H62O2

Molecular Weight

502.47

AlogP

11.59

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

26.0

Polar Surface Area

40.46

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	85252-29-5
NORMAN SUSDAT
PubChem	3020584
ChemSpider	2287435.0

Resources

Reference

CAS NUMBER

85252-29-5

NORMAN SUSDAT

PubChem

3020584

ChemSpider

2287435.0

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

4,5-DITETRADECYLPYROCATECHOL

Structure

Physicochemical Descriptors

Cross References