EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8XBV72641V

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8XBV72641V


InChI Key	ZCJHPTKRISJQTN-JGVFFNPUSA-N
Smiles	C[C@H]1C2=C(C[C@@H](O1)CC(=O)O)C(=O)c3cccc(c3C2=O)O
InChI	InChI=1S/C16H14O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17H,5-6H2,1H3,(H,18,19)/t7-,8+/m0/s1

InChI Key

ZCJHPTKRISJQTN-JGVFFNPUSA-N

Smiles

C[C@H]1C2=C(C[C@@H](O1)CC(=O)O)C(=O)c3cccc(c3C2=O)O

InChI

InChI=1S/C16H14O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17H,5-6H2,1H3,(H,18,19)/t7-,8+/m0/s1

Property Name	Value
Molecular Formula	C16H14O6
Molecular Weight	302.08
AlogP	1.72
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	100.9
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H14O6

Molecular Weight

302.08

AlogP

1.72

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

100.9

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	88293-09-8
NORMAN SUSDAT
FDA SRS	8XBV72641V
PubChem	442757
ChemSpider	391098.0

Resources

Reference

CAS NUMBER

88293-09-8

NORMAN SUSDAT

FDA SRS

8XBV72641V

PubChem

442757

ChemSpider

391098.0

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

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Structure

Physicochemical Descriptors

Cross References