EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5X287491KH
EPA CompTox	DTXSID60883194

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5X287491KH

EPA CompTox

DTXSID60883194


InChI Key	ZFRCWSCZDCAGAJ-UHFFFAOYSA-N
Smiles	[Na+].COCC1OC(OC2OCC3OC4(OCC(O)(C(C)OC)C5OCOC45)OC3C2OC)C(OC)C(O)C1OC6OC(C)C(OC)C(OC7OC(C)C8OC9(CC(O)C(OC%10CC(OC%11CC(C)(C(OC)C(C)O%11)[N+]([O-])=O)C(OC(=O)c%12c(C)c(Cl)c([O-])c(Cl)c%12OC)C(C)O%10)C(C)O9)OC8(C)C7O)C6O
InChI	InChI=1S/C66H99Cl2NO36/c1-24-37(48(82-13)39(68)40(71)38(24)67)57(75)97-44-25(2)90-35(17-32(44)94-36-19-62(8,69(77)78)53(85-16)28(5)91-36)96-43-27(4)101-65(18-31(43)70)104-54-29(6)93-61(52(74)63(54,9)105-65)99-49-42(73)58(92-26(3)45(49)81-12)98-46-33(20-79-10)95-60(50(83-14)41(46)72)100-59-51(84-15)47-34(21-86-59)102-66(103-47)56-55(87-23-88-56)64(76,22-89-66)30(7)80-11/h25-36,41-47,49-56,58-61,70-74,76H,17-23H2,1-16H3

InChI Key

ZFRCWSCZDCAGAJ-UHFFFAOYSA-N

Smiles

[Na+].COCC1OC(OC2OCC3OC4(OCC(O)(C(C)OC)C5OCOC45)OC3C2OC)C(OC)C(O)C1OC6OC(C)C(OC)C(OC7OC(C)C8OC9(CC(O)C(OC%10CC(OC%11CC(C)(C(OC)C(C)O%11)[N+]([O-])=O)C(OC(=O)c%12c(C)c(Cl)c([O-])c(Cl)c%12OC)C(C)O%10)C(C)O9)OC8(C)C7O)C6O

InChI

InChI=1S/C66H99Cl2NO36/c1-24-37(48(82-13)39(68)40(71)38(24)67)57(75)97-44-25(2)90-35(17-32(44)94-36-19-62(8,69(77)78)53(85-16)28(5)91-36)96-43-27(4)101-65(18-31(43)70)104-54-29(6)93-61(52(74)63(54,9)105-65)99-49-42(73)58(92-26(3)45(49)81-12)98-46-33(20-79-10)95-60(50(83-14)41(46)72)100-59-51(84-15)47-34(21-86-59)102-66(103-47)56-55(87-23-88-56)64(76,22-89-66)30(7)80-11/h25-36,41-47,49-56,58-61,70-74,76H,17-23H2,1-16H3

Property Name	Value
Molecular Formula	C66H99Cl2N1O36
Molecular Weight	1551.53
AlogP	0.74
Hydrogen Bond Acceptor	36.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	22.0
Polar Surface Area	430.8
Heavy Atoms	105.0

Property Name

Value

Molecular Formula

C66H99Cl2N1O36

Molecular Weight

1551.53

AlogP

0.74

Hydrogen Bond Acceptor

36.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

22.0

Polar Surface Area

430.8

Heavy Atoms

105.0

Resources	Reference
CAS NUMBER	109545-84-8
NORMAN SUSDAT
FDA SRS	5X287491KH

Resources

Reference

CAS NUMBER

109545-84-8

NORMAN SUSDAT

FDA SRS

5X287491KH

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

EVERNIMICIN

Structure

Physicochemical Descriptors

Cross References