EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A6SQ344JTL
EPA CompTox	DTXSID30211804

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A6SQ344JTL

EPA CompTox

DTXSID30211804


InChI Key	AMBSXARSPPODRO-UHFFFAOYSA-N
Smiles	Nc1c(cccc1)c1ccc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C12H10N2O2/c13-12-4-2-1-3-11(12)9-5-7-10(8-6-9)14(15)16/h1-8H,13H2

InChI Key

AMBSXARSPPODRO-UHFFFAOYSA-N

Smiles

Nc1c(cccc1)c1ccc(cc1)[N+](=O)[O-]

InChI

InChI=1S/C12H10N2O2/c13-12-4-2-1-3-11(12)9-5-7-10(8-6-9)14(15)16/h1-8H,13H2

Property Name	Value
Molecular Formula	C12H10N2O2
Molecular Weight	214.07
AlogP	2.84
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	69.16
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H10N2O2

Molecular Weight

214.07

AlogP

2.84

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

69.16

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	6272-52-2
NORMAN SUSDAT
FDA SRS	A6SQ344JTL
PubChem	22658
ChemSpider	19424.0

Resources

Reference

CAS NUMBER

6272-52-2

NORMAN SUSDAT

FDA SRS

A6SQ344JTL

PubChem

22658

ChemSpider

19424.0

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

2-BIPHENYLAMINE, 4'-NITRO-

Structure

Physicochemical Descriptors

Cross References