EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6NLL3GNH3P
EPA CompTox	DTXSID90915230

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6NLL3GNH3P

EPA CompTox

DTXSID90915230


InChI Key	HQYMUNCIMNFLDT-UHFFFAOYSA-N
Smiles	N=C(O)CN=C(O)OCC=1C=CC=CC1
InChI	InChI=1/C10H12N2O3/c11-9(13)6-12-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,13)(H,12,14)

InChI Key

HQYMUNCIMNFLDT-UHFFFAOYSA-N

Smiles

N=C(O)CN=C(O)OCC=1C=CC=CC1

InChI

InChI=1/C10H12N2O3/c11-9(13)6-12-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,13)(H,12,14)

Property Name	Value
Molecular Formula	C10H12N2O3
Molecular Weight	208.08
AlogP	1.65
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	85.9
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H12N2O3

Molecular Weight

208.08

AlogP

1.65

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

85.9

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	949-90-6
NORMAN SUSDAT
FDA SRS	6NLL3GNH3P
PubChem	70366

Resources

Reference

CAS NUMBER

949-90-6

NORMAN SUSDAT

FDA SRS

6NLL3GNH3P

PubChem

70366

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

BENZYL CARBAMOYLMETHYLCARBAMATE

Structure

Physicochemical Descriptors

Cross References