EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0OL293AV80

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0OL293AV80


InChI Key	DLOHHVQNOMRHQK-UHFFFAOYSA-N
Smiles	CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc3ccccc3)C(=O)NC(CC(O)=O)C(=O)NC(Cc4ccccc4)C(N)=O
InChI	InChI=1S/C37H42N6O8S/c1-52-17-16-28(34(47)42-31(20-32(44)45)36(49)41-29(33(38)46)18-23-10-4-2-5-11-23)40-35(48)30(19-25-21-39-27-15-9-8-14-26(25)27)43-37(50)51-22-24-12-6-3-7-13-24/h2-15,21,28-31,39H,16-20,22H2,1H3,(H2,38,46)(H,40,48)(H,41,49)(H,42,47)(H,43,50)(H,44,45)

InChI Key

DLOHHVQNOMRHQK-UHFFFAOYSA-N

Smiles

CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc3ccccc3)C(=O)NC(CC(O)=O)C(=O)NC(Cc4ccccc4)C(N)=O

InChI

InChI=1S/C37H42N6O8S/c1-52-17-16-28(34(47)42-31(20-32(44)45)36(49)41-29(33(38)46)18-23-10-4-2-5-11-23)40-35(48)30(19-25-21-39-27-15-9-8-14-26(25)27)43-37(50)51-22-24-12-6-3-7-13-24/h2-15,21,28-31,39H,16-20,22H2,1H3,(H2,38,46)(H,40,48)(H,41,49)(H,42,47)(H,43,50)(H,44,45)

Property Name	Value
Molecular Formula	C37H42N6O8S1
Molecular Weight	730.28
AlogP	6.19
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	19.0
Polar Surface Area	236.76
Heavy Atoms	52.0

Property Name

Value

Molecular Formula

C37H42N6O8S1

Molecular Weight

730.28

AlogP

6.19

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

19.0

Polar Surface Area

236.76

Heavy Atoms

52.0

Resources	Reference
CAS NUMBER	1947-37-1
NORMAN SUSDAT
FDA SRS	0OL293AV80

Resources

Reference

CAS NUMBER

1947-37-1

NORMAN SUSDAT

FDA SRS

0OL293AV80

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

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