EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I6F5B11C96
EPA CompTox	DTXSID2042438

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I6F5B11C96

EPA CompTox

DTXSID2042438


InChI Key	QJVXKWHHAMZTBY-GCPOEHJPSA-N
Smiles	COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI	InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1

InChI Key

QJVXKWHHAMZTBY-GCPOEHJPSA-N

Smiles

COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI

InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1

Property Name	Value
Molecular Formula	C17H24O9
Molecular Weight	372.14
AlogP	-1.11
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	7.0
Polar Surface Area	138.07
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C17H24O9

Molecular Weight

372.14

AlogP

-1.11

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

7.0

Polar Surface Area

138.07

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	118-34-3
NORMAN SUSDAT
FDA SRS	I6F5B11C96
PubChem	5316860
ChemSpider	4475831.0

Resources

Reference

CAS NUMBER

118-34-3

NORMAN SUSDAT

FDA SRS

I6F5B11C96

PubChem

5316860

ChemSpider

4475831.0

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...

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

Last update: Monday, 3 November 2025

SYRINGIN

Structure

Physicochemical Descriptors

Cross References