EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3040885R4N
EPA CompTox	DTXSID70878056

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3040885R4N

EPA CompTox

DTXSID70878056


InChI Key	UAOKXEHOENRFMP-ZJIFWQFVSA-N
Smiles	O=CC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)COC(=O)C
InChI	InChI=1/C16H22O11/c1-8(18)23-7-14(25-10(3)20)16(27-12(5)22)15(26-11(4)21)13(6-17)24-9(2)19/h6,13-16H,7H2,1-5H3

InChI Key

UAOKXEHOENRFMP-ZJIFWQFVSA-N

Smiles

O=CC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)COC(=O)C

InChI

InChI=1/C16H22O11/c1-8(18)23-7-14(25-10(3)20)16(27-12(5)22)15(26-11(4)21)13(6-17)24-9(2)19/h6,13-16H,7H2,1-5H3

Property Name	Value
Molecular Formula	C16H22O11
Molecular Weight	390.12
AlogP	-0.52
Hydrogen Bond Acceptor	11.0
Number of Rotational Bond	10.0
Polar Surface Area	148.57
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C16H22O11

Molecular Weight

390.12

AlogP

-0.52

Hydrogen Bond Acceptor

11.0

Number of Rotational Bond

10.0

Polar Surface Area

148.57

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	3891-59-6
NORMAN SUSDAT
FDA SRS	3040885R4N
PubChem	92972

Resources

Reference

CAS NUMBER

3891-59-6

NORMAN SUSDAT

FDA SRS

3040885R4N

PubChem

92972

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

GLUCOSE PENTAACETATE

Structure

Physicochemical Descriptors

Cross References