EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EHE7H3705C
EPA CompTox	DTXSID30196243

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EHE7H3705C

EPA CompTox

DTXSID30196243


InChI Key	FTODBIPDTXRIGS-ZDUSSCGKSA-N
Smiles	COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(O)cc2O
InChI	InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1

InChI Key

FTODBIPDTXRIGS-ZDUSSCGKSA-N

Smiles

COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(O)cc2O

InChI

InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1

Property Name	Value
Molecular Formula	C16H14O6
Molecular Weight	302.08
AlogP	2.52
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	96.22
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H14O6

Molecular Weight

302.08

AlogP

2.52

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

96.22

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	446-71-9
NORMAN SUSDAT
FDA SRS	EHE7H3705C
PubChem	73635
ChemSpider	66296.0

Resources

Reference

CAS NUMBER

446-71-9

NORMAN SUSDAT

FDA SRS

EHE7H3705C

PubChem

73635

ChemSpider

66296.0

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, 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

HOMOERIODICTYOL

Structure

Physicochemical Descriptors

Cross References