EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	UN79XW6PL6
EPA CompTox	DTXSID60891835

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

UN79XW6PL6

EPA CompTox

DTXSID60891835


InChI Key	ZQNOLGRKZRDRQO-OAGGEKHMSA-N
Smiles	C[C@@]1(CC2=C(C3=C(C(=O)C=C(C3=O)OC)C(=C2[C@H]([C@H]1O)O)O)O)O
InChI	InChI=1S/C16H16O8/c1-16(23)4-5-8(14(21)15(16)22)13(20)9-6(17)3-7(24-2)12(19)10(9)11(5)18/h3,14-15,18,20-23H,4H2,1-2H3/t14-,15-,16+/m1/s1

InChI Key

ZQNOLGRKZRDRQO-OAGGEKHMSA-N

Smiles

C[C@@]1(CC2=C(C3=C(C(=O)C=C(C3=O)OC)C(=C2[C@H]([C@H]1O)O)O)O)O

InChI

InChI=1S/C16H16O8/c1-16(23)4-5-8(14(21)15(16)22)13(20)9-6(17)3-7(24-2)12(19)10(9)11(5)18/h3,14-15,18,20-23H,4H2,1-2H3/t14-,15-,16+/m1/s1

Property Name	Value
Molecular Formula	C16H16O8
Molecular Weight	336.08
AlogP	-0.29
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	1.0
Polar Surface Area	144.52
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H16O8

Molecular Weight

336.08

AlogP

-0.29

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

1.0

Polar Surface Area

144.52

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	21879-81-2
NORMAN SUSDAT
FDA SRS	UN79XW6PL6
PubChem	30839
ChemSpider	28612.0

Resources

Reference

CAS NUMBER

21879-81-2

NORMAN SUSDAT

FDA SRS

UN79XW6PL6

PubChem

30839

ChemSpider

28612.0

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

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