EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JZG9R76UUZ
EPA CompTox	DTXSID30145519

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JZG9R76UUZ

EPA CompTox

DTXSID30145519


InChI Key	VXZOBNZOEBYBFR-UHFFFAOYSA-N
Smiles	OC(=O)c1c(cccc1)N(Cc1ccccc1)N=O
InChI	InChI=1S/C14H12N2O3/c17-14(18)12-8-4-5-9-13(12)16(15-19)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,18)

InChI Key

VXZOBNZOEBYBFR-UHFFFAOYSA-N

Smiles

OC(=O)c1c(cccc1)N(Cc1ccccc1)N=O

InChI

InChI=1S/C14H12N2O3/c17-14(18)12-8-4-5-9-13(12)16(15-19)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,18)

Property Name	Value
Molecular Formula	C14H12N2O3
Molecular Weight	256.08
AlogP	3.07
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	69.97
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H12N2O3

Molecular Weight

256.08

AlogP

3.07

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

69.97

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	1028-91-7
NORMAN SUSDAT
FDA SRS	JZG9R76UUZ
ChemSpider	63740.0

Resources

Reference

CAS NUMBER

1028-91-7

NORMAN SUSDAT

FDA SRS

JZG9R76UUZ

ChemSpider

63740.0

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-(NITROSO(PHENYLMETHYL)AMINO)BENZOIC ACID

Structure

Physicochemical Descriptors

Cross References