EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9MJ6NSX3KJ
EPA CompTox	DTXSID10200317

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9MJ6NSX3KJ

EPA CompTox

DTXSID10200317


InChI Key	GVUGADOWXGKRAE-SRVKXCTJSA-N
Smiles	C[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C19H25N5O8/c1-10(20-15(25)8-9-16(26)27)17(28)21-11(2)18(29)22-12(3)19(30)23-13-4-6-14(7-5-13)24(31)32/h4-7,10-12H,8-9H2,1-3H3,(H,20,25)(H,21,28)(H,22,29)(H,23,30)(H,26,27)/t10-,11-,12-/m0/s1

InChI Key

GVUGADOWXGKRAE-SRVKXCTJSA-N

Smiles

C[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc(cc1)[N+](=O)[O-]

InChI

InChI=1S/C19H25N5O8/c1-10(20-15(25)8-9-16(26)27)17(28)21-11(2)18(29)22-12(3)19(30)23-13-4-6-14(7-5-13)24(31)32/h4-7,10-12H,8-9H2,1-3H3,(H,20,25)(H,21,28)(H,22,29)(H,23,30)(H,26,27)/t10-,11-,12-/m0/s1

Property Name	Value
Molecular Formula	C19H25N5O8
Molecular Weight	451.17
AlogP	2.43
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	11.0
Polar Surface Area	207.31
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C19H25N5O8

Molecular Weight

451.17

AlogP

2.43

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

11.0

Polar Surface Area

207.31

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	52299-14-6
NORMAN SUSDAT
FDA SRS	9MJ6NSX3KJ
PubChem	5484223
ChemSpider	3799780.0

Resources

Reference

CAS NUMBER

52299-14-6

NORMAN SUSDAT

FDA SRS

9MJ6NSX3KJ

PubChem

5484223

ChemSpider

3799780.0

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

SUCCINYL-TRIALANINE-4-NITROANILIDE

Structure

Physicochemical Descriptors

Cross References