EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2071522

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2071522


InChI Key	JPRGMWPQMBXHAO-UHFFFAOYSA-N
Smiles	CC(C)OCCOC(=O)N(CO)CO
InChI	InChI=1S/C8H17NO5/c1-7(2)13-3-4-14-8(12)9(5-10)6-11/h7,10-11H,3-6H2,1-2H3

InChI Key

JPRGMWPQMBXHAO-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C8H17NO5/c1-7(2)13-3-4-14-8(12)9(5-10)6-11/h7,10-11H,3-6H2,1-2H3

Property Name	Value
Molecular Formula	C8H17N1O5
Molecular Weight	207.11
AlogP	-0.25
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	79.23
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H17N1O5

Molecular Weight

207.11

AlogP

-0.25

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

79.23

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	68413-83-2
NORMAN SUSDAT
PubChem	110224
ChemSpider	95299.0

Resources

Reference

CAS NUMBER

68413-83-2

NORMAN SUSDAT

PubChem

110224

ChemSpider

95299.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2-ISOPROPOXYETHYL BIS[HYDROXYMETHYL]CARBAMATE

Structure

Physicochemical Descriptors

Cross References