EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Natural Toxins
Molecule Category	Free-form

Keyword(s):

Drinking Water Chemicals ; Natural Toxins

Molecule Category

Free-form


InChI Key	NIERWTDCCGPRCQ-ZFVALMAISA-N
Smiles	CC1=C(C2C[C@@](C(=O)[C@@H]2[C@](C13CC3)(C)O)(C)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI	InChI=1S/C21H32O9/c1-9-16(30-18-15(26)14(25)13(24)11(7-22)29-18)10-6-19(2,8-23)17(27)12(10)20(3,28)21(9)4-5-21/h10-15,18,22-26,28H,4-8H2,1-3H3/t10?,11-,12-,13-,14+,15-,18+,19+,20+/m1/s1

InChI Key

NIERWTDCCGPRCQ-ZFVALMAISA-N

Smiles

CC1=C(C2C[C@@](C(=O)[C@@H]2[C@](C13CC3)(C)O)(C)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

InChI

InChI=1S/C21H32O9/c1-9-16(30-18-15(26)14(25)13(24)11(7-22)29-18)10-6-19(2,8-23)17(27)12(10)20(3,28)21(9)4-5-21/h10-15,18,22-26,28H,4-8H2,1-3H3/t10?,11-,12-,13-,14+,15-,18+,19+,20+/m1/s1

Property Name	Value
Molecular Formula	C21H32O9
Molecular Weight	428.2
AlogP	-1.17
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	4.0
Polar Surface Area	156.91
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C21H32O9

Molecular Weight

428.2

AlogP

-1.17

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

4.0

Polar Surface Area

156.91

Heavy Atoms

30.0

Resources	Reference
NORMAN SUSDAT
PubChem	102065498

Resources

Reference

NORMAN SUSDAT

PubChem

102065498

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

CAUDATOSIDE

Structure

Physicochemical Descriptors

Cross References