EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V1NV6XM3CI
EPA CompTox	DTXSID7065122

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V1NV6XM3CI

EPA CompTox

DTXSID7065122


InChI Key	QVLXDGDLLZYJAM-UHFFFAOYSA-N
Smiles	CCCCCCCCc1cc(O)c(CCCCCCCC)cc1O
InChI	InChI=1S/C22H38O2/c1-3-5-7-9-11-13-15-19-17-22(24)20(18-21(19)23)16-14-12-10-8-6-4-2/h17-18,23-24H,3-16H2,1-2H3

InChI Key

QVLXDGDLLZYJAM-UHFFFAOYSA-N

Smiles

CCCCCCCCc1cc(O)c(CCCCCCCC)cc1O

InChI

InChI=1S/C22H38O2/c1-3-5-7-9-11-13-15-19-17-22(24)20(18-21(19)23)16-14-12-10-8-6-4-2/h17-18,23-24H,3-16H2,1-2H3

Property Name	Value
Molecular Formula	C22H38O2
Molecular Weight	334.29
AlogP	6.9
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	14.0
Polar Surface Area	40.46
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C22H38O2

Molecular Weight

334.29

AlogP

6.9

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

14.0

Polar Surface Area

40.46

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	10551-36-7
NORMAN SUSDAT
FDA SRS	V1NV6XM3CI
PubChem	82723
ChemSpider	74653.0

Resources

Reference

CAS NUMBER

10551-36-7

NORMAN SUSDAT

FDA SRS

V1NV6XM3CI

PubChem

82723

ChemSpider

74653.0

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, 2,5-DIOCTYL-

Structure

Physicochemical Descriptors

Cross References