EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EEM82VOY7C
EPA CompTox	DTXSID501019293

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EEM82VOY7C

EPA CompTox

DTXSID501019293


InChI Key	ZDOYGJNADZJRFB-PVMVIUQGSA-L
Smiles	CCC1=C(C2=NC1=CC3=C(C(=C([O-])[O-])C(=N3)C(=C4[C@H]([C@@H](C(=CC5=NC(=C2)C(=C5C)C=C)N4)C)CCC(=O)O)CC(=O)O)C)C.[Cu+2]
InChI	InChI=1S/C34H36N4O6.Cu/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23;/h7,12-14,17,21H,1,8-11H2,2-6H3,(H5,35,36,37,38,39,40,41,42,43,44);/q;+2/p-2/t17-,21-;/m0./s1

InChI Key

ZDOYGJNADZJRFB-PVMVIUQGSA-L

Smiles

CCC1=C(C2=NC1=CC3=C(C(=C([O-])[O-])C(=N3)C(=C4[C@H]([C@@H](C(=CC5=NC(=C2)C(=C5C)C=C)N4)C)CCC(=O)O)CC(=O)O)C)C.[Cu+2]

InChI

InChI=1S/C34H36N4O6.Cu/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23;/h7,12-14,17,21H,1,8-11H2,2-6H3,(H5,35,36,37,38,39,40,41,42,43,44);/q;+2/p-2/t17-,21-;/m0./s1

Property Name	Value
Molecular Formula	C34H36N4O6
Molecular Weight	657.18
AlogP	4.82
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	170.4
Heavy Atoms	45.0

Property Name

Value

Molecular Formula

C34H36N4O6

Molecular Weight

657.18

AlogP

4.82

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

170.4

Heavy Atoms

45.0

Resources	Reference
CAS NUMBER	26317-27-1
NORMAN SUSDAT
FDA SRS	EEM82VOY7C
PubChem	135565134
ChemSpider	25949134.0

Resources

Reference

CAS NUMBER

26317-27-1

NORMAN SUSDAT

FDA SRS

EEM82VOY7C

PubChem

135565134

ChemSpider

25949134.0

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, 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

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Structure

Physicochemical Descriptors

Cross References