EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PF4RN5ARA2
EPA CompTox	DTXSID30202474

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PF4RN5ARA2

EPA CompTox

DTXSID30202474


InChI Key	DZSGDHNHQAJZCO-UHFFFAOYSA-N
Smiles	Cc1cc(cc(C)c1)N=C=O
InChI	InChI=1S/C9H9NO/c1-7-3-8(2)5-9(4-7)10-6-11/h3-5H,1-2H3

InChI Key

DZSGDHNHQAJZCO-UHFFFAOYSA-N

Smiles

Cc1cc(cc(C)c1)N=C=O

InChI

InChI=1S/C9H9NO/c1-7-3-8(2)5-9(4-7)10-6-11/h3-5H,1-2H3

Property Name	Value
Molecular Formula	C9H9N1O1
Molecular Weight	147.07
AlogP	2.27
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	29.43
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H9N1O1

Molecular Weight

147.07

AlogP

2.27

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

29.43

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	54132-75-1
NORMAN SUSDAT
FDA SRS	PF4RN5ARA2
PubChem	521488
ChemSpider	12495.0

Resources

Reference

CAS NUMBER

54132-75-1

NORMAN SUSDAT

FDA SRS

PF4RN5ARA2

PubChem

521488

ChemSpider

12495.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

3,5-XYLYL ISOCYANATE

Structure

Physicochemical Descriptors

Cross References