EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BEN4Q6B74Y
EPA CompTox	DTXSID801017591

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BEN4Q6B74Y

EPA CompTox

DTXSID801017591


InChI Key	ZBDGIMZKOJALMU-UHFFFAOYSA-N
Smiles	CCC1CC2CCC(O2)C(C)C(=O)OC(C)CC3CCC(O3)C(C)C(=O)OC(CC)CC4CCC(O4)C(C)C(=O)OC(C)CC5CCC(O5)C(C)C(=O)O1
InChI	InChI=1S/C42H68O12/c1-9-29-21-33-13-17-35(51-33)25(5)39(43)47-24(4)20-32-12-16-38(50-32)28(8)42(46)54-30(10-2)22-34-14-18-36(52-34)26(6)40(44)48-23(3)19-31-11-15-37(49-31)27(7)41(45)53-29/h23-38H,9-22H2,1-8H3

InChI Key

ZBDGIMZKOJALMU-UHFFFAOYSA-N

Smiles

CCC1CC2CCC(O2)C(C)C(=O)OC(C)CC3CCC(O3)C(C)C(=O)OC(CC)CC4CCC(O4)C(C)C(=O)OC(C)CC5CCC(O5)C(C)C(=O)O1

InChI

InChI=1S/C42H68O12/c1-9-29-21-33-13-17-35(51-33)25(5)39(43)47-24(4)20-32-12-16-38(50-32)28(8)42(46)54-30(10-2)22-34-14-18-36(52-34)26(6)40(44)48-23(3)19-31-11-15-37(49-31)27(7)41(45)53-29/h23-38H,9-22H2,1-8H3

Property Name	Value
Molecular Formula	C42H68O12
Molecular Weight	764.47
AlogP	6.8
Hydrogen Bond Acceptor	12.0
Number of Rotational Bond	2.0
Polar Surface Area	142.12
Heavy Atoms	54.0

Property Name

Value

Molecular Formula

C42H68O12

Molecular Weight

764.47

AlogP

6.8

Hydrogen Bond Acceptor

12.0

Number of Rotational Bond

2.0

Polar Surface Area

142.12

Heavy Atoms

54.0

Resources	Reference
CAS NUMBER	20261-85-2
NORMAN SUSDAT
FDA SRS	BEN4Q6B74Y

Resources

Reference

CAS NUMBER

20261-85-2

NORMAN SUSDAT

FDA SRS

BEN4Q6B74Y

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

DINACTIN

Structure

Physicochemical Descriptors

Cross References