EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1071165

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1071165


InChI Key	UBJAEZNYIDXOAJ-UHFFFAOYSA-N
Smiles	CCOC(=O)CCN(CCC(=O)OCC)c1cc(NC(=O)C)c(cc1)N=Nc1c(Cl)cc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C24H28ClN5O7/c1-4-36-23(32)10-12-29(13-11-24(33)37-5-2)17-6-9-21(22(15-17)26-16(3)31)28-27-20-8-7-18(30(34)35)14-19(20)25/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,26,31)/b28-27-

InChI Key

UBJAEZNYIDXOAJ-UHFFFAOYSA-N

Smiles

CCOC(=O)CCN(CCC(=O)OCC)c1cc(NC(=O)C)c(cc1)N=Nc1c(Cl)cc(cc1)[N+](=O)[O-]

InChI

InChI=1S/C24H28ClN5O7/c1-4-36-23(32)10-12-29(13-11-24(33)37-5-2)17-6-9-21(22(15-17)26-16(3)31)28-27-20-8-7-18(30(34)35)14-19(20)25/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,26,31)/b28-27-

Property Name	Value
Molecular Formula	C24H28Cl1N5O7
Molecular Weight	533.17
AlogP	5.98
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	156.29
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C24H28Cl1N5O7

Molecular Weight

533.17

AlogP

5.98

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

13.0

Polar Surface Area

156.29

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	68134-40-7
NORMAN SUSDAT
PubChem	109603
ChemSpider	21162646.0

Resources

Reference

CAS NUMBER

68134-40-7

NORMAN SUSDAT

PubChem

109603

ChemSpider

21162646.0

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-[3-(ACETYLAMINO)-4-[(2-CHLORO-4-NITROPHENYL)AZO]PHENYL]-N-(3-ETHOXY-3-OXOPROPYL)-, ETHYL ESTER

Structure

Physicochemical Descriptors

Cross References