EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30188542

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30188542


InChI Key	DYUXVJAFBUZREW-VHSXEESVSA-N
Smiles	O=C=NC1CC1c1ccccc1
InChI	InChI=1S/C10H9NO/c12-7-11-10-6-9(10)8-4-2-1-3-5-8/h1-5,9-10H,6H2/t9-,10+/m0/s1

InChI Key

DYUXVJAFBUZREW-VHSXEESVSA-N

Smiles

O=C=NC1CC1c1ccccc1

InChI

InChI=1S/C10H9NO/c12-7-11-10-6-9(10)8-4-2-1-3-5-8/h1-5,9-10H,6H2/t9-,10+/m0/s1

Property Name	Value
Molecular Formula	C10H9N1O1
Molecular Weight	159.07
AlogP	1.88
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	29.43
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H9N1O1

Molecular Weight

159.07

AlogP

1.88

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

29.43

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	35019-96-6
NORMAN SUSDAT
PubChem	255285
ChemSpider	223820.0

Resources

Reference

CAS NUMBER

35019-96-6

NORMAN SUSDAT

PubChem

255285

ChemSpider

223820.0

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

(1)-TRANS-2-PHENYLCYCLOPROPYL ISOCYANATE

Structure

Physicochemical Descriptors

Cross References