EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1A635076CE
EPA CompTox	DTXSID80147422

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1A635076CE

EPA CompTox

DTXSID80147422


InChI Key	PCJFRMOEZQQSAX-AIOSZGMZSA-N
Smiles	CC12CCC3C(CC=C4C=C(CCC34)OC3CCCC3)C1CCC2(O)C#C
InChI	InChI=1S/C25H34O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,8,16,18,20-23,26H,4-7,9-15H2,2H3/t20-,21-,22-,23+,24-,25+/m0/s1

InChI Key

PCJFRMOEZQQSAX-AIOSZGMZSA-N

Smiles

CC12CCC3C(CC=C4C=C(CCC34)OC3CCCC3)C1CCC2(O)C#C

InChI

InChI=1S/C25H34O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,8,16,18,20-23,26H,4-7,9-15H2,2H3/t20-,21-,22-,23+,24-,25+/m0/s1

Property Name	Value
Molecular Formula	C25H34O2
Molecular Weight	366.26
AlogP	5.38
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	29.46
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C25H34O2

Molecular Weight

366.26

AlogP

5.38

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

29.46

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	10592-65-1
NORMAN SUSDAT
FDA SRS	1A635076CE
PubChem	9842127
ChemSpider	8017842.0

Resources

Reference

CAS NUMBER

10592-65-1

NORMAN SUSDAT

FDA SRS

1A635076CE

PubChem

9842127

ChemSpider

8017842.0

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

QUINGESTANOL

Structure

Physicochemical Descriptors

Cross References