EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID001318723

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID001318723


InChI Key	VGRSISYREBBIAL-UUASQNMZNA-N
Smiles	C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN(C/C=C(C2=O)/COC(=O)[C@]1(C)OC(=O)C)C)([C@@H](C)Cl)O
InChI	InChI=1/C21H30ClNO8/c1-12-10-21(28,13(2)22)19(27)30-16-7-9-23(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,28H,7-11H2,1-5H3/b15-6-

InChI Key

VGRSISYREBBIAL-UUASQNMZNA-N

Smiles

C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN(C/C=C(C2=O)/COC(=O)[C@]1(C)OC(=O)C)C)([C@@H](C)Cl)O

InChI

InChI=1/C21H30ClNO8/c1-12-10-21(28,13(2)22)19(27)30-16-7-9-23(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,28H,7-11H2,1-5H3/b15-6-

Property Name	Value
Molecular Formula	C21H30ClNO8
Molecular Weight	459.17
AlogP	0.99
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	119.44
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C21H30ClNO8

Molecular Weight

459.17

AlogP

0.99

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

119.44

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	60367-00-2
NORMAN SUSDAT
PubChem	5281726
ChemSpider	4445041.0

Resources

Reference

CAS NUMBER

60367-00-2

NORMAN SUSDAT

PubChem

5281726

ChemSpider

4445041.0

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

DORONINE

Structure

Physicochemical Descriptors

Cross References