EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TH5LT799R9
EPA CompTox	DTXSID90234195

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TH5LT799R9

EPA CompTox

DTXSID90234195


InChI Key	PEJQHMBMVSONRN-UHFFFAOYSA-N
Smiles	COC(=O)Nc1ccccc1C(=O)NCCO
InChI	InChI=1S/C11H14N2O4/c1-17-11(16)13-9-5-3-2-4-8(9)10(15)12-6-7-14/h2-5,14H,6-7H2,1H3,(H,12,15)(H,13,16)

InChI Key

PEJQHMBMVSONRN-UHFFFAOYSA-N

Smiles

COC(=O)Nc1ccccc1C(=O)NCCO

InChI

InChI=1S/C11H14N2O4/c1-17-11(16)13-9-5-3-2-4-8(9)10(15)12-6-7-14/h2-5,14H,6-7H2,1H3,(H,12,15)(H,13,16)

Property Name	Value
Molecular Formula	C11H14N2O4
Molecular Weight	238.1
AlogP	1.18
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	94.64
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C11H14N2O4

Molecular Weight

238.1

AlogP

1.18

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

94.64

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	85098-72-2
NORMAN SUSDAT
FDA SRS	TH5LT799R9
PubChem	16205568
ChemSpider	2287255.0

Resources

Reference

CAS NUMBER

85098-72-2

NORMAN SUSDAT

FDA SRS

TH5LT799R9

PubChem

16205568

ChemSpider

2287255.0

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

METHYL (2-(((2-HYDROXYETHYL)AMINO)CARBONYL)PHENYL)-CARBAMATE

Structure

Physicochemical Descriptors

Cross References