EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9073092

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9073092


InChI Key	VHVCLLGXFQGZJR-UHFFFAOYSA-N
Smiles	COC(=O)CCN(CCC(=O)OC)C1=CC(O)=C(C=C1)N=NC1=C(C=C(Br)C=C1C#N)C#N
InChI	InChI=1S/C22H20BrN5O5/c1-32-20(30)5-7-28(8-6-21(31)33-2)17-3-4-18(19(29)11-17)26-27-22-14(12-24)9-16(23)10-15(22)13-25/h3-4,9-11,29H,5-8H2,1-2H3/b27-26+

InChI Key

VHVCLLGXFQGZJR-UHFFFAOYSA-N

Smiles

COC(=O)CCN(CCC(=O)OC)C1=CC(O)=C(C=C1)N=NC1=C(C=C(Br)C=C1C#N)C#N

InChI

InChI=1S/C22H20BrN5O5/c1-32-20(30)5-7-28(8-6-21(31)33-2)17-3-4-18(19(29)11-17)26-27-22-14(12-24)9-16(23)10-15(22)13-25/h3-4,9-11,29H,5-8H2,1-2H3/b27-26+

Property Name	Value
Molecular Formula	C22H20Br1N5O5
Molecular Weight	513.06
AlogP	4.25
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	148.37
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C22H20Br1N5O5

Molecular Weight

513.06

AlogP

4.25

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

148.37

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	122630-55-1
NORMAN SUSDAT
ChemSpider	23349400.0

Resources

Reference

CAS NUMBER

122630-55-1

NORMAN SUSDAT

ChemSpider

23349400.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

.BETA.-ALANINE, N-[4-[(4-BROMO-2,6-DICYANOPHENYL)AZO]-3-HYDROXYPHENYL]-N-(3-METHOXY-3-OXOPROPYL)-, METHYL ESTER

Structure

Physicochemical Descriptors

Cross References