EcoDrugPlus


Keyword(s):	Persistent mobile and Toxic Substances ; Human Neurotoxin ; Drinking Water Chemicals
Molecule Category	Free-form
UNII	6158TKW0C5
EPA CompTox	DTXSID8020541

Keyword(s):

Persistent mobile and Toxic Substances ; Human Neurotoxin ; Drinking Water Chemicals

Molecule Category

Free-form

UNII

6158TKW0C5

EPA CompTox

DTXSID8020541


InChI Key	CXOFVDLJLONNDW-UHFFFAOYSA-N
Smiles	C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3
InChI	InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)

InChI Key

CXOFVDLJLONNDW-UHFFFAOYSA-N

Smiles

C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3

InChI

InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)

Property Name	Value
Molecular Formula	C15H12N2O2
Molecular Weight	252.09
AlogP	2.81
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	65.18
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H12N2O2

Molecular Weight

252.09

AlogP

2.81

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

65.18

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	57-41-0
NORMAN SUSDAT
FDA SRS	6158TKW0C5
PubChem	1775
ChemSpider	1710.0

Resources

Reference

CAS NUMBER

57-41-0

NORMAN SUSDAT

FDA SRS

6158TKW0C5

PubChem

1775

ChemSpider

1710.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

5,5-DIPHENYLHYDANTOIN

Structure

Physicochemical Descriptors

Cross References