EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V8UVV7P68X
EPA CompTox	DTXSID50883784

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V8UVV7P68X

EPA CompTox

DTXSID50883784


InChI Key	ZCRNIIJXDRYWDU-UHFFFAOYSA-N
Smiles	COC(=O)c1cc(cc(c1)[N+]([O-])=O)C(O)=O
InChI	InChI=1S/C9H7NO6/c1-16-9(13)6-2-5(8(11)12)3-7(4-6)10(14)15/h2-4H,1H3,(H,11,12)

InChI Key

ZCRNIIJXDRYWDU-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C9H7NO6/c1-16-9(13)6-2-5(8(11)12)3-7(4-6)10(14)15/h2-4H,1H3,(H,11,12)

Property Name	Value
Molecular Formula	C9H7N1O6
Molecular Weight	225.03
AlogP	1.08
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	106.74
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C9H7N1O6

Molecular Weight

225.03

AlogP

1.08

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

106.74

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	1955-46-0
NORMAN SUSDAT
FDA SRS	V8UVV7P68X
PubChem	74776
ChemSpider	67347.0

Resources

Reference

CAS NUMBER

1955-46-0

NORMAN SUSDAT

FDA SRS

V8UVV7P68X

PubChem

74776

ChemSpider

67347.0

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

1,3-BENZENEDICARBOXYLIC ACID, 5-NITRO-, 1-METHYL ESTER

Structure

Physicochemical Descriptors

Cross References