EcoDrugPlus


Keyword(s):	Natural Toxins ; Drinking Water Chemicals
Molecule Category	Free-form
UNII	F0MN9S5699
EPA CompTox	DTXSID20892005

Keyword(s):

Natural Toxins ; Drinking Water Chemicals

Molecule Category

Free-form

UNII

F0MN9S5699

EPA CompTox

DTXSID20892005


InChI Key	GPHSJPVUEZFIDE-YVPLJZHISA-N
Smiles	C[C@@H]1C[C@]2(C=C(C3(CC3)[C@@]([C@H]2C1=O)(C)O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI	InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11-,13-,14+,15-,16-,17+,18+,20-/m1/s1

InChI Key

GPHSJPVUEZFIDE-YVPLJZHISA-N

Smiles

C[C@@H]1C[C@]2(C=C(C3(CC3)[C@@]([C@H]2C1=O)(C)O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

InChI

InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11-,13-,14+,15-,16-,17+,18+,20-/m1/s1

Property Name	Value
Molecular Formula	C20H30O8
Molecular Weight	398.19
AlogP	-0.74
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	3.0
Polar Surface Area	136.68
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C20H30O8

Molecular Weight

398.19

AlogP

-0.74

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

3.0

Polar Surface Area

136.68

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	87625-62-5
NORMAN SUSDAT
FDA SRS	F0MN9S5699
PubChem	13962857
ChemSpider	10312775.0

Resources

Reference

CAS NUMBER

87625-62-5

NORMAN SUSDAT

FDA SRS

F0MN9S5699

PubChem

13962857

ChemSpider

10312775.0

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

PTAQUILOSIDE

Structure

Physicochemical Descriptors

Cross References