EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6Z7X5KXK4J
EPA CompTox	DTXSID9063667

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6Z7X5KXK4J

EPA CompTox

DTXSID9063667


InChI Key	DSMDTSQLIDMSDR-UHFFFAOYSA-N
Smiles	CC(C)OC(=O)N(CO)CO
InChI	InChI=1S/C6H13NO4/c1-5(2)11-6(10)7(3-8)4-9/h5,8-9H,3-4H2,1-2H3

InChI Key

DSMDTSQLIDMSDR-UHFFFAOYSA-N

Smiles

CC(C)OC(=O)N(CO)CO

InChI

InChI=1S/C6H13NO4/c1-5(2)11-6(10)7(3-8)4-9/h5,8-9H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C6H13N1O4
Molecular Weight	163.08
AlogP	-0.27
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	70.0
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C6H13N1O4

Molecular Weight

163.08

AlogP

-0.27

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

70.0

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	4987-75-1
NORMAN SUSDAT
FDA SRS	6Z7X5KXK4J
PubChem	107617
ChemSpider	96807.0

Resources

Reference

CAS NUMBER

4987-75-1

NORMAN SUSDAT

FDA SRS

6Z7X5KXK4J

PubChem

107617

ChemSpider

96807.0

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

ISOPROPYL DIMETHYOLCARBAMATE

Structure

Physicochemical Descriptors

Cross References