EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4VKM3WL4SL
EPA CompTox	DTXSID10156628

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4VKM3WL4SL

EPA CompTox

DTXSID10156628


InChI Key	YXPVEMOMGTYXHU-UHFFFAOYSA-N
Smiles	CCOC(=O)N(CO)COC
InChI	InChI=1S/C6H13NO4/c1-3-11-6(9)7(4-8)5-10-2/h8H,3-5H2,1-2H3

InChI Key

YXPVEMOMGTYXHU-UHFFFAOYSA-N

Smiles

CCOC(=O)N(CO)COC

InChI

InChI=1S/C6H13NO4/c1-3-11-6(9)7(4-8)5-10-2/h8H,3-5H2,1-2H3

Property Name	Value
Molecular Formula	C6H13N1O4
Molecular Weight	163.08
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	59.0
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C6H13N1O4

Molecular Weight

163.08

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

59.0

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	13057-81-3
NORMAN SUSDAT
FDA SRS	4VKM3WL4SL
PubChem	83094
ChemSpider	74964.0

Resources

Reference

CAS NUMBER

13057-81-3

NORMAN SUSDAT

FDA SRS

4VKM3WL4SL

PubChem

83094

ChemSpider

74964.0

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

ETHYL (HYDROXYMETHYL)(METHOXYMETHYL)CARBAMATE

Structure

Physicochemical Descriptors

Cross References