EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B8LV33L6YU
EPA CompTox	DTXSID10221385

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B8LV33L6YU

EPA CompTox

DTXSID10221385


InChI Key	ONWSHWFYPNZPAA-UHFFFAOYSA-N
Smiles	NC(=O)OCCCCOC(=O)N
InChI	InChI=1S/C6H12N2O4/c7-5(9)11-3-1-2-4-12-6(8)10/h1-4H2,(H2,7,9)(H2,8,10)

InChI Key

ONWSHWFYPNZPAA-UHFFFAOYSA-N

Smiles

NC(=O)OCCCCOC(=O)N

InChI

InChI=1S/C6H12N2O4/c7-5(9)11-3-1-2-4-12-6(8)10/h1-4H2,(H2,7,9)(H2,8,10)

Property Name	Value
Molecular Formula	C6H12N2O4
Molecular Weight	176.08
AlogP	0.79
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	106.62
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C6H12N2O4

Molecular Weight

176.08

AlogP

0.79

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

106.62

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	7119-55-3
NORMAN SUSDAT
FDA SRS	B8LV33L6YU
PubChem	23504
ChemSpider	21975.0

Resources

Reference

CAS NUMBER

7119-55-3

NORMAN SUSDAT

FDA SRS

B8LV33L6YU

PubChem

23504

ChemSpider

21975.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,4-BUTANEDIOL, DICARBAMATE

Structure

Physicochemical Descriptors

Cross References