EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O9MIA842K9
EPA CompTox	DTXSID70883307

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O9MIA842K9

EPA CompTox

DTXSID70883307


InChI Key	QBUVFDKTZJNUPP-BBROENKCSA-N
Smiles	O=C(O)CCC=1C(N=C(C=C2NC(=O)C(C=C)=C2C)C1C)=CC=3NC(C=C4NC(=O)C(=C4C=C)C)=C(C3CCC(=O)O)C
InChI	InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-

InChI Key

QBUVFDKTZJNUPP-BBROENKCSA-N

Smiles

O=C(O)CCC=1C(N=C(C=C2NC(=O)C(C=C)=C2C)C1C)=CC=3NC(C=C4NC(=O)C(=C4C=C)C)=C(C3CCC(=O)O)C

InChI

InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-

Property Name	Value
Molecular Formula	C33H34N4O6
Molecular Weight	582.25
AlogP	6.49
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	11.0
Polar Surface Area	167.93
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C33H34N4O6

Molecular Weight

582.25

AlogP

6.49

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

11.0

Polar Surface Area

167.93

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	114-25-0
NORMAN SUSDAT
FDA SRS	O9MIA842K9
PubChem	66588766
ChemSpider	10628548.0

Resources

Reference

CAS NUMBER

114-25-0

NORMAN SUSDAT

FDA SRS

O9MIA842K9

PubChem

66588766

ChemSpider

10628548.0

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

BILIVERDIN

Structure

Physicochemical Descriptors

Cross References