EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YF5Q9EJC8Y
EPA CompTox	DTXSID90889346

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YF5Q9EJC8Y

EPA CompTox

DTXSID90889346


InChI Key	CQIKWXUXPNUNDV-LNEMBWGDSA-N
Smiles	[Mg++].CCc1c(C)c2cc3[n-]c(cc4nc([C@@H](CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)[C@@H]4C)c5C(C(=O)OC)C(=O)c6c(C)c([n-]c56)cc1n2)c(C)c3C=C
InChI	InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28+,43-29?,44-28?,45-30?,46-29?,47-30-,52-50-/t32?,33?,37-,41-,51?/m0/s1

InChI Key

CQIKWXUXPNUNDV-LNEMBWGDSA-N

Smiles

[Mg++].CCc1c(C)c2cc3[n-]c(cc4nc([C@@H](CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)[C@@H]4C)c5C(C(=O)OC)C(=O)c6c(C)c([n-]c56)cc1n2)c(C)c3C=C

InChI

InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28+,43-29?,44-28?,45-30?,46-29?,47-30-,52-50-/t32?,33?,37-,41-,51?/m0/s1

Property Name	Value
Molecular Formula	C55H74N4O5
Molecular Weight	870.57
AlogP	13.96
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	20.0
Polar Surface Area	127.03
Heavy Atoms	64.0

Property Name

Value

Molecular Formula

C55H74N4O5

Molecular Weight

870.57

AlogP

13.96

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

20.0

Polar Surface Area

127.03

Heavy Atoms

64.0

Resources	Reference
CAS NUMBER	479-61-8
NORMAN SUSDAT
FDA SRS	YF5Q9EJC8Y

Resources

Reference

CAS NUMBER

479-61-8

NORMAN SUSDAT

FDA SRS

YF5Q9EJC8Y

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

CHLOROPHYLL A

Structure

Physicochemical Descriptors

Cross References