EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YJ3TYM754D
EPA CompTox	DTXSID00331689

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YJ3TYM754D

EPA CompTox

DTXSID00331689


InChI Key	XTZWWMZDVUKEDJ-SPEJKDPOSA-N
Smiles	CC1=CC(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2O1
InChI	InChI=1S/C16H18O9/c1-5-2-6(18)10-8(24-5)3-7(19)11(13(10)21)16-15(23)14(22)12(20)9(4-17)25-16/h2-3,9,12,14-17,19-23H,4H2,1H3/t9-,12-,14+,15-,16+/m1/s1

InChI Key

XTZWWMZDVUKEDJ-SPEJKDPOSA-N

Smiles

CC1=CC(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2O1

InChI

InChI=1S/C16H18O9/c1-5-2-6(18)10-8(24-5)3-7(19)11(13(10)21)16-15(23)14(22)12(20)9(4-17)25-16/h2-3,9,12,14-17,19-23H,4H2,1H3/t9-,12-,14+,15-,16+/m1/s1

Property Name	Value
Molecular Formula	C16H18O9
Molecular Weight	354.1
AlogP	-0.97
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	2.0
Polar Surface Area	160.82
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C16H18O9

Molecular Weight

354.1

AlogP

-0.97

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

2.0

Polar Surface Area

160.82

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	89701-85-9
NORMAN SUSDAT
FDA SRS	YJ3TYM754D

Resources

Reference

CAS NUMBER

89701-85-9

NORMAN SUSDAT

FDA SRS

YJ3TYM754D

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

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Physicochemical Descriptors

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