EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00865277

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00865277


InChI Key	FXEUKVKGTKDDIQ-UWVGGRQHSA-N
Smiles	N[C@@H](CCC(=O)N[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O
InChI	InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10-/m0/s1

InChI Key

FXEUKVKGTKDDIQ-UWVGGRQHSA-N

Smiles

N[C@@H](CCC(=O)N[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O

InChI

InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10-/m0/s1

Property Name	Value
Molecular Formula	C16H19N5O10S
Molecular Weight	473.09
AlogP	1.15
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	13.0
Polar Surface Area	252.08
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C16H19N5O10S

Molecular Weight

473.09

AlogP

1.15

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

13.0

Polar Surface Area

252.08

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	26289-39-4
NORMAN SUSDAT
PubChem	97535

Resources

Reference

CAS NUMBER

26289-39-4

NORMAN SUSDAT

PubChem

97535

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

2-AMINO-4-({1-[(CARBOXYMETHYL)CARBAMOYL]-2-[(2,4-DINITROPHENYL)SULFANYL]ETHYL}CARBAMOYL)BUTANOIC ACID

Structure

Physicochemical Descriptors

Cross References