EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9L71584RCM
EPA CompTox	DTXSID40904013

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9L71584RCM

EPA CompTox

DTXSID40904013


InChI Key	HLTFVBDUUMMWMC-ISDVUUGPSA-N
Smiles	CC1=C(C=C)C(NC1=O)=Cc2[nH]c(Cc3[nH]c(/C=C/4NC(=O)C(=C4C)C=C)c(C)c3CCC(=O)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)c(CCC(=O)O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(O)=O)c2C
InChI	InChI=1S/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,32-39,44-47,52-57H,1-2,9-15H2,3-6H3,(H,60,61)(H,62,63)/t32-,33-,34-,35-,36+,37+,38-,39-,44+,45+/m0/s1

InChI Key

HLTFVBDUUMMWMC-ISDVUUGPSA-N

Smiles

CC1=C(C=C)C(NC1=O)=Cc2[nH]c(Cc3[nH]c(/C=C/4NC(=O)C(=C4C)C=C)c(C)c3CCC(=O)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)c(CCC(=O)O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(O)=O)c2C

InChI

InChI=1S/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,32-39,44-47,52-57H,1-2,9-15H2,3-6H3,(H,60,61)(H,62,63)/t32-,33-,34-,35-,36+,37+,38-,39-,44+,45+/m0/s1

Property Name	Value
Molecular Formula	C45H52N4O18
Molecular Weight	936.33
AlogP	-0.66
Hydrogen Bond Acceptor	16.0
Hydrogen Bond Donor	10.0
Number of Rotational Bond	18.0
Polar Surface Area	357.48
Heavy Atoms	67.0

Property Name

Value

Molecular Formula

C45H52N4O18

Molecular Weight

936.33

AlogP

-0.66

Hydrogen Bond Acceptor

16.0

Hydrogen Bond Donor

10.0

Number of Rotational Bond

18.0

Polar Surface Area

357.48

Heavy Atoms

67.0

Resources	Reference
CAS NUMBER	17459-92-6
NORMAN SUSDAT
FDA SRS	9L71584RCM

Resources

Reference

CAS NUMBER

17459-92-6

NORMAN SUSDAT

FDA SRS

9L71584RCM

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

BILIRUBIN DIGLUCURONIDE

Structure

Physicochemical Descriptors

Cross References