EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5H8O3YER4S
EPA CompTox	DTXSID5044524

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5H8O3YER4S

EPA CompTox

DTXSID5044524


InChI Key	VQIRFOAILLIZOY-UHFFFAOYSA-N
Smiles	CCOc1c(cc(NC(=O)C)c(c1)N=Nc1cc(cc(c1Br)[N+](=O)[O-])[N+](=O)[O-])N(CCOC(=O)C)CCOC(=O)C
InChI	InChI=1S/C24H27BrN6O10/c1-5-39-23-13-20(27-28-24-18(25)10-17(30(35)36)11-22(24)31(37)38)19(26-14(2)32)12-21(23)29(6-8-40-15(3)33)7-9-41-16(4)34/h10-13H,5-9H2,1-4H3,(H,26,32)

InChI Key

VQIRFOAILLIZOY-UHFFFAOYSA-N

Smiles

CCOc1c(cc(NC(=O)C)c(c1)N=Nc1cc(cc(c1Br)[N+](=O)[O-])[N+](=O)[O-])N(CCOC(=O)C)CCOC(=O)C

InChI

InChI=1S/C24H27BrN6O10/c1-5-39-23-13-20(27-28-24-18(25)10-17(30(35)36)11-22(24)31(37)38)19(26-14(2)32)12-21(23)29(6-8-40-15(3)33)7-9-41-16(4)34/h10-13H,5-9H2,1-4H3,(H,26,32)

Property Name	Value
Molecular Formula	C24H27Br1N6O10
Molecular Weight	638.1
AlogP	5.62
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	208.66
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C24H27Br1N6O10

Molecular Weight

638.1

AlogP

5.62

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

208.66

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	12239-34-8
NORMAN SUSDAT
FDA SRS	5H8O3YER4S
PubChem	2825062
ChemSpider	21160025.0

Resources

Reference

CAS NUMBER

12239-34-8

NORMAN SUSDAT

FDA SRS

5H8O3YER4S

PubChem

2825062

ChemSpider

21160025.0

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

C.I. DISPERSE BLUE 79

Structure

Physicochemical Descriptors

Cross References