EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID30964606

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID30964606


InChI Key	SHPVGWLRFPFLNE-UHFFFAOYSA-N
Smiles	NCCCCN.OC(=O)CCCCC(O)=O
InChI	InChI=1S/C6H10O4.C4H12N2/c7-5(8)3-1-2-4-6(9)10;5-3-1-2-4-6/h1-4H2,(H,7,8)(H,9,10);1-6H2

InChI Key

SHPVGWLRFPFLNE-UHFFFAOYSA-N

Smiles

NCCCCN.OC(=O)CCCCC(O)=O

InChI

InChI=1S/C6H10O4.C4H12N2/c7-5(8)3-1-2-4-6(9)10;5-3-1-2-4-6/h1-4H2,(H,7,8)(H,9,10);1-6H2

Property Name	Value
Molecular Formula	C10H22N2O4
Molecular Weight	234.16
AlogP	0.4
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	126.64
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H22N2O4

Molecular Weight

234.16

AlogP

0.4

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

126.64

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	50327-77-0
NORMAN SUSDAT
PubChem	6452194

Resources

Reference

CAS NUMBER

50327-77-0

NORMAN SUSDAT

PubChem

6452194

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

POLYMER OF ADIPIC ACID / BUTANE-1,4-DIAMINE

Structure

Physicochemical Descriptors

Cross References