EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EH528YLM6L
EPA CompTox	DTXSID3061893

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EH528YLM6L

EPA CompTox

DTXSID3061893


InChI Key	GDOYYIKTCYJSRI-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCc1c(O)ccc(O)c1
InChI	InChI=1S/C24H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-21-23(25)19-20-24(22)26/h19-21,25-26H,2-18H2,1H3

InChI Key

GDOYYIKTCYJSRI-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCc1c(O)ccc(O)c1

InChI

InChI=1S/C24H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-21-23(25)19-20-24(22)26/h19-21,25-26H,2-18H2,1H3

Property Name	Value
Molecular Formula	C24H42O2
Molecular Weight	362.32
AlogP	7.9
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	17.0
Polar Surface Area	40.46
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C24H42O2

Molecular Weight

362.32

AlogP

7.9

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

17.0

Polar Surface Area

40.46

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	1706-70-3
NORMAN SUSDAT
FDA SRS	EH528YLM6L
PubChem	74353
ChemSpider	66948.0

Resources

Reference

CAS NUMBER

1706-70-3

NORMAN SUSDAT

FDA SRS

EH528YLM6L

PubChem

74353

ChemSpider

66948.0

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

1,4-BENZENEDIOL, 2-OCTADECYL-

Structure

Physicochemical Descriptors

Cross References