EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80573989

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80573989


InChI Key	RSVSHBISQDLBEZ-UHFFFAOYSA-N
Smiles	OCC(O)CNC(=O)c1cc(cc(c1)[N+]([O-])=O)C(O)=O
InChI	InChI=1S/C11H12N2O7/c14-5-9(15)4-12-10(16)6-1-7(11(17)18)3-8(2-6)13(19)20/h1-3,9,14-15H,4-5H2,(H,12,16)(H,17,18)

InChI Key

RSVSHBISQDLBEZ-UHFFFAOYSA-N

Smiles

OCC(O)CNC(=O)c1cc(cc(c1)[N+]([O-])=O)C(O)=O

InChI

InChI=1S/C11H12N2O7/c14-5-9(15)4-12-10(16)6-1-7(11(17)18)3-8(2-6)13(19)20/h1-3,9,14-15H,4-5H2,(H,12,16)(H,17,18)

Property Name	Value
Molecular Formula	C11H12N2O7
Molecular Weight	284.06
AlogP	-0.05
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	153.49
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C11H12N2O7

Molecular Weight

284.06

AlogP

-0.05

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

153.49

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	122731-58-2
NORMAN SUSDAT
PubChem	15550102
ChemSpider	23349404.0

Resources

Reference

CAS NUMBER

122731-58-2

NORMAN SUSDAT

PubChem

15550102

ChemSpider

23349404.0

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, 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

3-[(2,3-DIHYDROXYPROPYL)CARBAMOYL]-5-NITROBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References