EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LVQ7CQ9SBR
EPA CompTox	DTXSID9057632

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LVQ7CQ9SBR

EPA CompTox

DTXSID9057632


InChI Key	IHNHAHWGVLXCCI-FDYHWXHSSA-N
Smiles	CC(=O)OCC1OC(OC(=O)C)C(OC(=O)C)C1OC(=O)C
InChI	InChI=1S/C13H18O9/c1-6(14)18-5-10-11(19-7(2)15)12(20-8(3)16)13(22-10)21-9(4)17/h10-13H,5H2,1-4H3/t10-,11-,12+,13+/m0/s1

InChI Key

IHNHAHWGVLXCCI-FDYHWXHSSA-N

Smiles

CC(=O)OCC1OC(OC(=O)C)C(OC(=O)C)C1OC(=O)C

InChI

InChI=1S/C13H18O9/c1-6(14)18-5-10-11(19-7(2)15)12(20-8(3)16)13(22-10)21-9(4)17/h10-13H,5H2,1-4H3/t10-,11-,12+,13+/m0/s1

Property Name	Value
Molecular Formula	C13H18O9
Molecular Weight	318.1
AlogP	-0.3
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	5.0
Polar Surface Area	114.43
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C13H18O9

Molecular Weight

318.1

AlogP

-0.3

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

5.0

Polar Surface Area

114.43

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	13035-61-5
NORMAN SUSDAT
FDA SRS	LVQ7CQ9SBR
PubChem	83064
ChemSpider	793856.0

Resources

Reference

CAS NUMBER

13035-61-5

NORMAN SUSDAT

FDA SRS

LVQ7CQ9SBR

PubChem

83064

ChemSpider

793856.0

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...

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Last update: Monday, 3 November 2025

1,2,3,5-TETRAACETYL-.-D-RIBOFURANOSE

Structure

Physicochemical Descriptors

Cross References