EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AZ87DUD2Y8
EPA CompTox	DTXSID00866229

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AZ87DUD2Y8

EPA CompTox

DTXSID00866229


InChI Key	SGUKUZOVHSFKPH-YNNPMVKQSA-N
Smiles	CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C/C=CCCCC(=O)O)OO
InChI	InChI=1S/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1

InChI Key

SGUKUZOVHSFKPH-YNNPMVKQSA-N

Smiles

CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C/C=CCCCC(=O)O)OO

InChI

InChI=1S/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1

Property Name	Value
Molecular Formula	C20H32O6
Molecular Weight	368.22
AlogP	4.52
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	85.22
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H32O6

Molecular Weight

368.22

AlogP

4.52

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

13.0

Polar Surface Area

85.22

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	51982-36-6
NORMAN SUSDAT
FDA SRS	AZ87DUD2Y8
PubChem	5280883

Resources

Reference

CAS NUMBER

51982-36-6

NORMAN SUSDAT

FDA SRS

AZ87DUD2Y8

PubChem

5280883

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

PGG2

Structure

Physicochemical Descriptors

Cross References