EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HX6G035C2M
EPA CompTox	DTXSID20234067

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HX6G035C2M

EPA CompTox

DTXSID20234067


InChI Key	AGOSGCWATIJZHQ-UHFFFAOYSA-N
Smiles	CC(C)(C)OC(=O)NOC(=O)OC(C)(C)C
InChI	InChI=1S/C10H19NO5/c1-9(2,3)14-7(12)11-16-8(13)15-10(4,5)6/h1-6H3,(H,11,12)

InChI Key

AGOSGCWATIJZHQ-UHFFFAOYSA-N

Smiles

CC(C)(C)OC(=O)NOC(=O)OC(C)(C)C

InChI

InChI=1S/C10H19NO5/c1-9(2,3)14-7(12)11-16-8(13)15-10(4,5)6/h1-6H3,(H,11,12)

Property Name	Value
Molecular Formula	C10H19N1O5
Molecular Weight	233.13
AlogP	2.58
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	77.35
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H19N1O5

Molecular Weight

233.13

AlogP

2.58

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

77.35

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	85006-25-3
NORMAN SUSDAT
FDA SRS	HX6G035C2M
PubChem	2728863
ChemSpider	2010831.0

Resources

Reference

CAS NUMBER

85006-25-3

NORMAN SUSDAT

FDA SRS

HX6G035C2M

PubChem

2728863

ChemSpider

2010831.0

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

TERT-BUTYL (((1,1-DIMETHYLETHOXY)CARBONYL)OXY)CARBAMATE

Structure

Physicochemical Descriptors

Cross References