EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HA7HV2YZ2B
EPA CompTox	DTXSID1063647

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HA7HV2YZ2B

EPA CompTox

DTXSID1063647


InChI Key	SXVDZIOMWSPFCO-UHFFFAOYSA-N
Smiles	COC(=O)N(CO)CO
InChI	InChI=1S/C4H9NO4/c1-9-4(8)5(2-6)3-7/h6-7H,2-3H2,1H3

InChI Key

SXVDZIOMWSPFCO-UHFFFAOYSA-N

Smiles

COC(=O)N(CO)CO

InChI

InChI=1S/C4H9NO4/c1-9-4(8)5(2-6)3-7/h6-7H,2-3H2,1H3

Property Name	Value
Molecular Formula	C4H9N1O4
Molecular Weight	135.05
AlogP	-1.05
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	70.0
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C4H9N1O4

Molecular Weight

135.05

AlogP

-1.05

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

70.0

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	4913-31-9
NORMAN SUSDAT
FDA SRS	HA7HV2YZ2B
PubChem	78628
ChemSpider	70985.0

Resources

Reference

CAS NUMBER

4913-31-9

NORMAN SUSDAT

FDA SRS

HA7HV2YZ2B

PubChem

78628

ChemSpider

70985.0

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 DIMETHYLOLCARBAMATE

Structure

Physicochemical Descriptors

Cross References