EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L5M29FY4MQ
EPA CompTox	DTXSID50875866

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L5M29FY4MQ

EPA CompTox

DTXSID50875866


InChI Key	KKHLKORVTUUSBC-YFKPBYRVSA-N
Smiles	O=C(O)C(NC1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C
InChI	InChI=1/C9H9N3O6/c1-5(9(13)14)10-7-3-2-6(11(15)16)4-8(7)12(17)18/h2-5,10H,1H3,(H,13,14)

InChI Key

KKHLKORVTUUSBC-YFKPBYRVSA-N

Smiles

O=C(O)C(NC1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C

InChI

InChI=1/C9H9N3O6/c1-5(9(13)14)10-7-3-2-6(11(15)16)4-8(7)12(17)18/h2-5,10H,1H3,(H,13,14)

Property Name	Value
Molecular Formula	C9H11N3O6
Molecular Weight	255.05
AlogP	1.39
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	135.61
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C9H11N3O6

Molecular Weight

255.05

AlogP

1.39

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

135.61

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	1655-52-3
NORMAN SUSDAT
FDA SRS	L5M29FY4MQ
PubChem	5464517

Resources

Reference

CAS NUMBER

1655-52-3

NORMAN SUSDAT

FDA SRS

L5M29FY4MQ

PubChem

5464517

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

N-(2,4-DINITROPHENYL)-L-ALANINE

Structure

Physicochemical Descriptors

Cross References