EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7064447

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7064447


InChI Key	BMUXKUVOASOJKR-UHFFFAOYSA-N
Smiles	COC(=O)CCN(CCC#N)c1ccc(cc1)N=Nc1c(Cl)cc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C19H18ClN5O4/c1-29-19(26)9-12-24(11-2-10-21)15-5-3-14(4-6-15)22-23-18-8-7-16(25(27)28)13-17(18)20/h3-8,13H,2,9,11-12H2,1H3/b23-22+

InChI Key

BMUXKUVOASOJKR-UHFFFAOYSA-N

Smiles

COC(=O)CCN(CCC#N)c1ccc(cc1)N=Nc1c(Cl)cc(cc1)[N+](=O)[O-]

InChI

InChI=1S/C19H18ClN5O4/c1-29-19(26)9-12-24(11-2-10-21)15-5-3-14(4-6-15)22-23-18-8-7-16(25(27)28)13-17(18)20/h3-8,13H,2,9,11-12H2,1H3/b23-22+

Property Name	Value
Molecular Formula	C19H18Cl1N5O4
Molecular Weight	415.1
AlogP	4.95
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	9.0
Polar Surface Area	121.19
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C19H18Cl1N5O4

Molecular Weight

415.1

AlogP

4.95

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

9.0

Polar Surface Area

121.19

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	6657-37-0
NORMAN SUSDAT
PubChem	81174
ChemSpider	21172591.0

Resources

Reference

CAS NUMBER

6657-37-0

NORMAN SUSDAT

PubChem

81174

ChemSpider

21172591.0

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...

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Last update: Monday, 3 November 2025

.BETA.-ALANINE, N-[4-[(2-CHLORO-4-NITROPHENYL)AZO]PHENYL]-N-(2-CYANOETHYL)-, METHYL ESTER

Structure

Physicochemical Descriptors

Cross References