EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EJ27X76M46

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EJ27X76M46


InChI Key	ICFIZJQGJAJRSU-SGHXUWJISA-N
Smiles	COC1=C(OC)C(=O)C(=C(C)C1=O)C/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CCC=C(C)C
InChI	InChI=1S/C49H74O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+

InChI Key

ICFIZJQGJAJRSU-SGHXUWJISA-N

Smiles

COC1=C(OC)C(=O)C(=C(C)C1=O)C/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CCC=C(C)C

InChI

InChI=1S/C49H74O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+

Property Name	Value
Molecular Formula	C49H74O4
Molecular Weight	726.56
AlogP	14.4
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	25.0
Polar Surface Area	52.6
Heavy Atoms	53.0

Property Name

Value

Molecular Formula

C49H74O4

Molecular Weight

726.56

AlogP

14.4

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

25.0

Polar Surface Area

52.6

Heavy Atoms

53.0

Resources	Reference
CAS NUMBER	20304-10-3
NORMAN SUSDAT
FDA SRS	EJ27X76M46

Resources

Reference

CAS NUMBER

20304-10-3

NORMAN SUSDAT

FDA SRS

EJ27X76M46

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...

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Last update: Monday, 3 November 2025

UBIQUINONE-10

Structure

Physicochemical Descriptors

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