EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V94M3R26ZV

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V94M3R26ZV


InChI Key	XNRNNGPBEPRNAR-JQBLCGNGSA-N
Smiles	CCCCCC(C=CC1C(C(CC(O1)O)O)CC=CCCCC(=O)O)O
InChI	InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1

InChI Key

XNRNNGPBEPRNAR-JQBLCGNGSA-N

Smiles

CCCCCC(C=CC1C(C(CC(O1)O)O)CC=CCCCC(=O)O)O

InChI

InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1

Property Name	Value
Molecular Formula	C20H34O6
Molecular Weight	370.24
AlogP	2.77
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	12.0
Polar Surface Area	107.22
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H34O6

Molecular Weight

370.24

AlogP

2.77

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

12.0

Polar Surface Area

107.22

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	54397-85-2
NORMAN SUSDAT
FDA SRS	V94M3R26ZV
PubChem	5283137
ChemSpider	4446261.0

Resources

Reference

CAS NUMBER

54397-85-2

NORMAN SUSDAT

FDA SRS

V94M3R26ZV

PubChem

5283137

ChemSpider

4446261.0

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

THROMBOXANE B2

Structure

Physicochemical Descriptors

Cross References