EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90885383

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90885383


InChI Key	CZRLMQSJSAOTOP-UHFFFAOYSA-N
Smiles	O=C(NC=1C=C(C(OCC)=CC1N=NC2=C(Br)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])N(CCO)CCO)C
InChI	InChI=1/C20H23BrN6O8/c1-3-35-19-11-16(15(22-12(2)30)10-17(19)25(4-6-28)5-7-29)23-24-20-14(21)8-13(26(31)32)9-18(20)27(33)34/h8-11,28-29H,3-7H2,1-2H3,(H,22,30)

InChI Key

CZRLMQSJSAOTOP-UHFFFAOYSA-N

Smiles

O=C(NC=1C=C(C(OCC)=CC1N=NC2=C(Br)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])N(CCO)CCO)C

InChI

InChI=1/C20H23BrN6O8/c1-3-35-19-11-16(15(22-12(2)30)10-17(19)25(4-6-28)5-7-29)23-24-20-14(21)8-13(26(31)32)9-18(20)27(33)34/h8-11,28-29H,3-7H2,1-2H3,(H,22,30)

Property Name	Value
Molecular Formula	C20H25BrN6O8
Molecular Weight	554.08
AlogP	4.48
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	12.0
Polar Surface Area	196.52
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C20H25BrN6O8

Molecular Weight

554.08

AlogP

4.48

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

12.0

Polar Surface Area

196.52

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	27189-31-7
NORMAN SUSDAT
PubChem	21119720

Resources

Reference

CAS NUMBER

27189-31-7

NORMAN SUSDAT

PubChem

21119720

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

N-[5-[BIS(2-HYDROXYETHYL)AMINO]-2-[(2-BROMO-4,6-DINITROPHENYL)AZO]-4-ETHOXYPHENYL]ACETAMIDE

Structure

Physicochemical Descriptors

Cross References