EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SFW3B76622
EPA CompTox	DTXSID80886107

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SFW3B76622

EPA CompTox

DTXSID80886107


InChI Key	HZXOAHQYDYYYQI-UHFFFAOYSA-N
Smiles	CCCCC(CC)COC(=O)Nc1cccc(CN=C=O)c1
InChI	InChI=1S/C17H24N2O3/c1-3-5-7-14(4-2)12-22-17(21)19-16-9-6-8-15(10-16)11-18-13-20/h6,8-10,14H,3-5,7,11-12H2,1-2H3,(H,19,21)

InChI Key

HZXOAHQYDYYYQI-UHFFFAOYSA-N

Smiles

CCCCC(CC)COC(=O)Nc1cccc(CN=C=O)c1

InChI

InChI=1S/C17H24N2O3/c1-3-5-7-14(4-2)12-22-17(21)19-16-9-6-8-15(10-16)11-18-13-20/h6,8-10,14H,3-5,7,11-12H2,1-2H3,(H,19,21)

Property Name	Value
Molecular Formula	C17H24N2O3
Molecular Weight	304.18
AlogP	4.3
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	71.25
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H24N2O3

Molecular Weight

304.18

AlogP

4.3

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

71.25

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	54634-94-5
NORMAN SUSDAT
FDA SRS	SFW3B76622
PubChem	93998
ChemSpider	84835.0

Resources

Reference

CAS NUMBER

54634-94-5

NORMAN SUSDAT

FDA SRS

SFW3B76622

PubChem

93998

ChemSpider

84835.0

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

CARBAMIC ACID, N-(3-ISOCYANATOMETHYLPHENYL)-, 2-ETHYLHEXYL ESTER

Structure

Physicochemical Descriptors

Cross References