EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5YS9U2W3RQ
EPA CompTox	DTXSID30978086

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5YS9U2W3RQ

EPA CompTox

DTXSID30978086


InChI Key	PUQSUZTXKPLAPR-UJPOAAIJSA-N
Smiles	OC[C@H]1O[C@@H](Oc2ccc(CO)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChI	InChI=1S/C13H18O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1

InChI Key

PUQSUZTXKPLAPR-UJPOAAIJSA-N

Smiles

OC[C@H]1O[C@@H](Oc2ccc(CO)cc2)[C@H](O)[C@@H](O)[C@@H]1O

InChI

InChI=1S/C13H18O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1

Property Name	Value
Molecular Formula	C13H18O7
Molecular Weight	286.11
AlogP	-1.64
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	119.61
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C13H18O7

Molecular Weight

286.11

AlogP

-1.64

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

119.61

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	62499-27-8
NORMAN SUSDAT
FDA SRS	5YS9U2W3RQ

Resources

Reference

CAS NUMBER

62499-27-8

NORMAN SUSDAT

FDA SRS

5YS9U2W3RQ

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

GASTRODIN

Structure

Physicochemical Descriptors

Cross References