EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID60612123

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID60612123


InChI Key	PRXNPIICCNGNEL-UHFFFAOYSA-N
Smiles	OC(=O)C1=CC=CC=C1C(O)=O.NC(=N)N(C1=CC=CC=C1)C1=CC=CC=C1
InChI	InChI=1S/C13H13N3.C8H6O4/c14-13(15)16(11-7-3-1-4-8-11)12-9-5-2-6-10-12;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-10H,(H3,14,15);1-4H,(H,9,10)(H,11,12)

InChI Key

PRXNPIICCNGNEL-UHFFFAOYSA-N

Smiles

OC(=O)C1=CC=CC=C1C(O)=O.NC(=N)N(C1=CC=CC=C1)C1=CC=CC=C1

InChI

InChI=1S/C13H13N3.C8H6O4/c14-13(15)16(11-7-3-1-4-8-11)12-9-5-2-6-10-12;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-10H,(H3,14,15);1-4H,(H,9,10)(H,11,12)

Property Name	Value
Molecular Formula	C21H19N3O4
Molecular Weight	377.14
AlogP	3.8
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	127.71
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H19N3O4

Molecular Weight

377.14

AlogP

3.8

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

127.71

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	17573-13-6
NORMAN SUSDAT
PubChem	21297472

Resources

Reference

CAS NUMBER

17573-13-6

NORMAN SUSDAT

PubChem

21297472

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

BENZENE-1,2-DICARBOXYLIC ACID--N,N-DIPHENYLGUANIDINE (1/1)

Structure

Physicochemical Descriptors

Cross References